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

C20H32O4 — CID 11638596

IUPAC(3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)C(O)[C@@H]1C(CO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H32O4/c1-19-7-5-14-12(13(19)3-4-16(19)23)9-11(10-21)17-18(24)15(22)6-8-20(14,17)2/h11-15,17-18,21-22,24H,3-10H2,1-2H3/t11?,12-,13-,14-,15-,17-,18?,19-,20+/m0/s1
InChIKeyUFXMAEKFFPKIEZ-NQCFDTEGSA-N
MW336.47 g/mol
LogP2.15
Rot. Bonds1

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

(3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 11638596) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID11638596
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)C(O)[C@@H]1C(CO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H32O4/c1-19-7-5-14-12(13(19)3-4-16(19)23)9-11(10-21)17-18(24)15(22)6-8-20(14,17)2/h11-15,17-18,21-22,24H,3-10H2,1-2H3/t11?,12-,13-,14-,15-,17-,18?,19-,20+/m0/s1
InChIKeyUFXMAEKFFPKIEZ-NQCFDTEGSA-N
XLogP2.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(8R,9R,10R,13S,14S)-4-ethyl-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68731820
(3R,5R,8R,9S,10R,13S,14S)-4-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14299629
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 11638596) is (3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](O)C(O)[C@@H]1C(CO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is UFXMAEKFFPKIEZ-NQCFDTEGSA-N. The full InChI is InChI=1S/C20H32O4/c1-19-7-5-14-12(13(19)3-4-16(19)23)9-11(10-21)17-18(24)15(22)6-8-20(14,17)2/h11-15,17-18,21-22,24H,3-10H2,1-2H3/t11?,12-,13-,14-,15-,17-,18?,19-,20+/m0/s1.
What are the key properties of (3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 336.47 g/mol, XLogP of 2.15, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11638596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).