(3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol

C32H52O4 — CID 70528825

IUPAC(3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
SMILESC[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2C3=CC=C4CC(OC5CCCOC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H52O4/c1-21(8-13-29(33)30(2,3)34)26-11-12-27-25-10-9-22-19-23(36-24-7-6-18-35-20-24)14-16-31(22,4)28(25)15-17-32(26,27)5/h9-10,21,23-24,26-29,33-34H,6-8,11-20H2,1-5H3/t21-,23?,24?,26-,27+,28+,29-,31+,32-/m1/s1
InChIKeyZBPCDUILARUFIQ-VOTPIVSKSA-N
MW500.76 g/mol
LogP6.60
Rot. Bonds7

About (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol

(3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol (PubChem CID 70528825) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol.

Molecular Properties

Compound Name(3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
PubChem CID70528825
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name(3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
SMILESC[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2C3=CC=C4CC(OC5CCCOC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H52O4/c1-21(8-13-29(33)30(2,3)34)26-11-12-27-25-10-9-22-19-23(36-24-7-6-18-35-20-24)14-16-31(22,4)28(25)15-17-32(26,27)5/h9-10,21,23-24,26-29,33-34H,6-8,11-20H2,1-5H3/t21-,23?,24?,26-,27+,28+,29-,31+,32-/m1/s1
InChIKeyZBPCDUILARUFIQ-VOTPIVSKSA-N
XLogP6.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6R)-6-[(3S,9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 11124296
(6R)-6-[(9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 70632118
[(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22797806
(6R)-6-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 164929826
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167996389
2-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 164929820
(3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57378372
[(3R,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031969
[(3S,9S,10R,13R,14R,17R)-17-[(2S)-butan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane
CID 59761007
(3S,9S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 67609961
(2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one
CID 142521842

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?
The IUPAC name of (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol (CID 70528825) is (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol.
What is the SMILES notation for (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?
The canonical SMILES for (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol is C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2C3=CC=C4CC(OC5CCCOC5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?
The InChIKey is ZBPCDUILARUFIQ-VOTPIVSKSA-N. The full InChI is InChI=1S/C32H52O4/c1-21(8-13-29(33)30(2,3)34)26-11-12-27-25-10-9-22-19-23(36-24-7-6-18-35-20-24)14-16-31(22,4)28(25)15-17-32(26,27)5/h9-10,21,23-24,26-29,33-34H,6-8,11-20H2,1-5H3/t21-,23?,24?,26-,27+,28+,29-,31+,32-/m1/s1.
What are the key properties of (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?
(3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol has a molecular weight of 500.76 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol is sourced from PubChem (CID 70528825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).