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

C23H36O4 — CID 67731703

IUPAC(6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C[C@H](C)C4CC(=O)CC(O)(O)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H36O4/c1-13-10-16-17-6-8-20(3,14(2)24)21(17,4)9-7-18(16)22(5)19(13)11-15(25)12-23(22,26)27/h13,16-19,26-27H,6-12H2,1-5H3/t13-,16-,17-,18-,19?,20+,21-,22+/m0/s1
InChIKeyFWAZJGHOKWPKDH-GQDPFPQXSA-N
MW376.54 g/mol
LogP3.73
Rot. Bonds1

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

(6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67731703) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID67731703
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C[C@H](C)C4CC(=O)CC(O)(O)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H36O4/c1-13-10-16-17-6-8-20(3,14(2)24)21(17,4)9-7-18(16)22(5)19(13)11-15(25)12-23(22,26)27/h13,16-19,26-27H,6-12H2,1-5H3/t13-,16-,17-,18-,19?,20+,21-,22+/m0/s1
InChIKeyFWAZJGHOKWPKDH-GQDPFPQXSA-N
XLogP3.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18597454
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 139408330
1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 121349206
(6S,8R,9S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91527512
1-[(13S,17S)-3-fluoro-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253644
[(3Z,5S,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-3-methoxyimino-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 20845795
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154136867
(8R,9S,10R,13S,14S)-6,17-dihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101227392
(17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174173958
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715
(1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione
CID 163628696

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 67731703) is (6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C[C@H](C)C4CC(=O)CC(O)(O)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FWAZJGHOKWPKDH-GQDPFPQXSA-N. The full InChI is InChI=1S/C23H36O4/c1-13-10-16-17-6-8-20(3,14(2)24)21(17,4)9-7-18(16)22(5)19(13)11-15(25)12-23(22,26)27/h13,16-19,26-27H,6-12H2,1-5H3/t13-,16-,17-,18-,19?,20+,21-,22+/m0/s1.
What are the key properties of (6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 376.54 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9S,10S,13S,14S,17S)-17-acetyl-1,1-dihydroxy-6,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67731703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).