1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

C21H30O3 — CID 69492343

IUPAC1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2C3=CC=C4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-13(22)16-8-9-17-15-7-6-14-5-4-11-21(23,24)20(14,3)18(15)10-12-19(16,17)2/h6-7,16-18,23-24H,4-5,8-12H2,1-3H3/t16-,17+,18+,19-,20+/m1/s1
InChIKeyDCCVAAXPEJSPIM-CXQPBAHBSA-N
MW330.47 g/mol
LogP3.76
Rot. Bonds1

About 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 69492343) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID69492343
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2C3=CC=C4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-13(22)16-8-9-17-15-7-6-14-5-4-11-21(23,24)20(14,3)18(15)10-12-19(16,17)2/h6-7,16-18,23-24H,4-5,8-12H2,1-3H3/t16-,17+,18+,19-,20+/m1/s1
InChIKeyDCCVAAXPEJSPIM-CXQPBAHBSA-N
XLogP3.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 69492343) is 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2C3=CC=C4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is DCCVAAXPEJSPIM-CXQPBAHBSA-N. The full InChI is InChI=1S/C21H30O3/c1-13(22)16-8-9-17-15-7-6-14-5-4-11-21(23,24)20(14,3)18(15)10-12-19(16,17)2/h6-7,16-18,23-24H,4-5,8-12H2,1-3H3/t16-,17+,18+,19-,20+/m1/s1.
What are the key properties of 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 69492343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).