(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

C21H30O3 — CID 91527512

IUPAC(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
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H30O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h12,16,18-19,24H,4-11H2,1-3H3/t12-,16+,18+,19-,20-,21-/m0/s1
InChIKeyVQIKUORGNYZEML-JWEVZUQASA-N
MW330.47 g/mol
LogP3.84
Rot. Bonds1

About (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

(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 (PubChem CID 91527512) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91527512
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(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
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H30O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h12,16,18-19,24H,4-11H2,1-3H3/t12-,16+,18+,19-,20-,21-/m0/s1
InChIKeyVQIKUORGNYZEML-JWEVZUQASA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90780453
(5R,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7-dione
CID 70925961
(1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
CID 90831176
(6S,10R,13S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157422152
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70233167
(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
(6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 15085854
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=C(CCC(=O)C4)[C@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is VQIKUORGNYZEML-JWEVZUQASA-N. The full InChI is InChI=1S/C21H30O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h12,16,18-19,24H,4-11H2,1-3H3/t12-,16+,18+,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 330.47 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91527512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).