1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C20H28O2 — CID 15666881

IUPAC1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CCC2=C1CC[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C20H28O2/c1-12(21)15-5-6-17-16(15)7-8-19-18(17)4-3-13-11-14(22)9-10-20(13,19)2/h3,14-15,18-19,22H,4-11H2,1-2H3/t14-,15+,18-,19-,20-/m0/s1
InChIKeyMVCVCHFABNNBBJ-DOKOSKEHSA-N
MW300.44 g/mol
LogP4.19
Rot. Bonds1

About 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 15666881) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID15666881
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CCC2=C1CC[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C20H28O2/c1-12(21)15-5-6-17-16(15)7-8-19-18(17)4-3-13-11-14(22)9-10-20(13,19)2/h3,14-15,18-19,22H,4-11H2,1-2H3/t14-,15+,18-,19-,20-/m0/s1
InChIKeyMVCVCHFABNNBBJ-DOKOSKEHSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

(3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 5317417
(3S,8R,9S,10R,17S)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 101306708
1-[(3S,10R,13S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154792924
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8S,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14731523
(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(1E)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]ethanolate
CID 162496796
(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 15666881) is 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CCC2=C1CC[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C.
What is the InChIKey of 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is MVCVCHFABNNBBJ-DOKOSKEHSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(21)15-5-6-17-16(15)7-8-19-18(17)4-3-13-11-14(22)9-10-20(13,19)2/h3,14-15,18-19,22H,4-11H2,1-2H3/t14-,15+,18-,19-,20-/m0/s1.
What are the key properties of 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 300.44 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 15666881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).