(3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

C19H30O4 — CID 125028153

IUPAC(3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC(=O)[C@H]1[C@H]2CC[C@]2(CO)C[C@H](O)C[C@@H]12
InChIInChI=1S/C19H30O4/c1-18-4-2-12(21)6-11(18)7-16(23)17-14(18)3-5-19(10-20)9-13(22)8-15(17)19/h11-15,17,20-22H,2-10H2,1H3/t11-,12+,13-,14-,15+,17+,18+,19-/m1/s1
InChIKeyOCEUSYZMECFUAO-ULQYXPCXSA-N
MW322.45 g/mol
LogP1.90
Rot. Bonds1

About (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

(3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 125028153) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
PubChem CID125028153
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC(=O)[C@H]1[C@H]2CC[C@]2(CO)C[C@H](O)C[C@@H]12
InChIInChI=1S/C19H30O4/c1-18-4-2-12(21)6-11(18)7-16(23)17-14(18)3-5-19(10-20)9-13(22)8-15(17)19/h11-15,17,20-22H,2-10H2,1H3/t11-,12+,13-,14-,15+,17+,18+,19-/m1/s1
InChIKeyOCEUSYZMECFUAO-ULQYXPCXSA-N
XLogP1.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one with MolForge

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Related Compounds

(3R,5R,8R,9R,10R,13R,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028269
(3S,5R,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124911176
(3S,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 99566330
(3S,5R,8S,9R,10S,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124767987
(3S,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 102041889
(3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 57305386
(4R)-4-[(3R,5S,8R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70811291
4-[(10S,13R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154790155
4-[(5S,8R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130235978
(5R)-5-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 15739300
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 3552843
(5R,8R,9R,10S,13R,14R,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 124924214

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 125028153) is (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is C[C@]12CC[C@H](O)C[C@@H]1CC(=O)[C@H]1[C@H]2CC[C@]2(CO)C[C@H](O)C[C@@H]12.
What is the InChIKey of (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is OCEUSYZMECFUAO-ULQYXPCXSA-N. The full InChI is InChI=1S/C19H30O4/c1-18-4-2-12(21)6-11(18)7-16(23)17-14(18)3-5-19(10-20)9-13(22)8-15(17)19/h11-15,17,20-22H,2-10H2,1H3/t11-,12+,13-,14-,15+,17+,18+,19-/m1/s1.
What are the key properties of (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
(3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 322.45 g/mol, XLogP of 1.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 125028153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).