(6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C27H44O4 — CID 139498138

IUPAC(6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC[C@@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C2OCCO2)[C@@]2(C)CCC(=O)CC12
InChIInChI=1S/C27H44O4/c1-5-6-18-22-15-17(28)9-11-27(22,4)21-10-12-26(3)19(16(2)25-30-13-14-31-25)7-8-20(26)23(21)24(18)29/h16,18-25,29H,5-15H2,1-4H3/t16-,18-,19+,20?,21?,22?,23?,24?,26+,27+/m0/s1
InChIKeyVHXOOFQLFJNWLP-KCZPXAQYSA-N
MW432.65 g/mol
LogP5.22
Rot. Bonds4

About (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 139498138) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID139498138
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC[C@@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C2OCCO2)[C@@]2(C)CCC(=O)CC12
InChIInChI=1S/C27H44O4/c1-5-6-18-22-15-17(28)9-11-27(22,4)21-10-12-26(3)19(16(2)25-30-13-14-31-25)7-8-20(26)23(21)24(18)29/h16,18-25,29H,5-15H2,1-4H3/t16-,18-,19+,20?,21?,22?,23?,24?,26+,27+/m0/s1
InChIKeyVHXOOFQLFJNWLP-KCZPXAQYSA-N
XLogP5.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane
CID 159849628
diethyl 2-[(2R)-2-[(6R,7R,9S,14S,17R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
CID 142518276
(5S,6R,7R,10S,13R)-17-[(2R)-butan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethyl (4R)-4-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylpentanoate;2-[(2R)-2-[(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid;(5S,6R,7R,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 159000468
dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
CID 158563888
(8R,9S,10S,13R,14S,17R)-7-hydroxy-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 69353423
methyl (4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-7-acetyloxy-6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145177700
(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 171774791
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
(3R)-3-[(5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 166677859
(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 158150752
(4R)-4-[(5S,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283931
(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70908229

Frequently Asked Questions

What is the IUPAC name of (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 139498138) is (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CCC[C@@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)C2OCCO2)[C@@]2(C)CCC(=O)CC12.
What is the InChIKey of (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VHXOOFQLFJNWLP-KCZPXAQYSA-N. The full InChI is InChI=1S/C27H44O4/c1-5-6-18-22-15-17(28)9-11-27(22,4)21-10-12-26(3)19(16(2)25-30-13-14-31-25)7-8-20(26)23(21)24(18)29/h16,18-25,29H,5-15H2,1-4H3/t16-,18-,19+,20?,21?,22?,23?,24?,26+,27+/m0/s1.
What are the key properties of (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 432.65 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-7-hydroxy-10,13-dimethyl-6-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 139498138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).