China (Mainland)
Atocalcitol CAS NO.302904-82-1
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- Product Details
Keywords
- 1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1R)-2-[[3-(1-hydroxy-1-methylethyl)phenyl]methoxy]-1-methylethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI)
- Atocalcitol;
- Atocalcitol
Quick Details
- ProName: Atocalcitol
- CasNo: 302904-82-1
- Application: The cas register number of Atocalcitol...
- ProductionCapacity: Metric Ton/Day
- Purity: 99
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Superiority
The cas register number of Atocalcitol is 302904-82-1. It also can be called as (1S,3R,5Z,7E,20R)-20-(3-(2-Hydroxypropan-2-yl)benzyloxymethyl)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol and the IUPAC Name about this chemical is (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[[3-(2-hydroxypropan-2-yl)phenyl]methoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
Physical properties about Atocalcitol are: (1)ACD/LogP: 6.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.02; (4)ACD/LogD (pH 7.4): 6.02; (5)ACD/BCF (pH 5.5): 22068.63; (6)ACD/BCF (pH 7.4): 22068.63; (7)ACD/KOC (pH 5.5): 44756.88; (8)ACD/KOC (pH 7.4): 44756.88; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 36.92Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 146.17 cm3; (15)Molar Volume: 439.7 cm3; (16)Polarizability: 57.94x10-24cm3; (17)Surface Tension: 48.7 dyne/cm; (18)Enthalpy of Vaporization: 98.81 kJ/mol; (19)Vapour Pressure: 4.61E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]1CC(\C(=C)[C@@H](O)C1)=C\C=C2/CCC[C@]4([C@H]2CC[C@@H]4[C@@H](C)COCc3cccc(c3)C(O)(C)C)C
(2)InChI: InChI=1/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1
(3)InChIKey: CFIFSLBCJAXYTC-FJLAUVHZBL
(4)Std. InChI: InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1
(5)Std. InChIKey: CFIFSLBCJAXYTC-FJLAUVHZSA-N
Details
The cas register number of Atocalcitol is 302904-82-1. It also can be called as (1S,3R,5Z,7E,20R)-20-(3-(2-Hydroxypropan-2-yl)benzyloxymethyl)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol and the IUPAC Name about this chemical is (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[[3-(2-hydroxypropan-2-yl)phenyl]methoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
Physical properties about Atocalcitol are: (1)ACD/LogP: 6.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.02; (4)ACD/LogD (pH 7.4): 6.02; (5)ACD/BCF (pH 5.5): 22068.63; (6)ACD/BCF (pH 7.4): 22068.63; (7)ACD/KOC (pH 5.5): 44756.88; (8)ACD/KOC (pH 7.4): 44756.88; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 36.92Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 146.17 cm3; (15)Molar Volume: 439.7 cm3; (16)Polarizability: 57.94x10-24cm3; (17)Surface Tension: 48.7 dyne/cm; (18)Enthalpy of Vaporization: 98.81 kJ/mol; (19)Vapour Pressure: 4.61E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]1CC(\C(=C)[C@@H](O)C1)=C\C=C2/CCC[C@]4([C@H]2CC[C@@H]4[C@@H](C)COCc3cccc(c3)C(O)(C)C)C
(2)InChI: InChI=1/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1
(3)InChIKey: CFIFSLBCJAXYTC-FJLAUVHZBL
(4)Std. InChI: InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1
(5)Std. InChIKey: CFIFSLBCJAXYTC-FJLAUVHZSA-N