(8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C22H30O2 — CID 90768437

IUPAC(8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-13-12-22(4)15(11-20(13)24)5-6-16-18-8-7-17(14(2)23)21(18,3)10-9-19(16)22/h11-12,16-19H,5-10H2,1-4H3/t16-,17?,18-,19-,21+,22-/m0/s1
InChIKeyCPRFQFYPQOBIDO-QGSHIYSMSA-N
MW326.48 g/mol
LogP4.89
Rot. Bonds1

About (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 90768437) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID90768437
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-13-12-22(4)15(11-20(13)24)5-6-16-18-8-7-17(14(2)23)21(18,3)10-9-19(16)22/h11-12,16-19H,5-10H2,1-4H3/t16-,17?,18-,19-,21+,22-/m0/s1
InChIKeyCPRFQFYPQOBIDO-QGSHIYSMSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91583489
(8S,9S,10R,13S,14S,17S)-17-acetyl-1,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70447258
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8S,9S,10R,13S,14S,17S)-17-acetyl-2,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22213208
(8S,9S,10R,13S,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 22798573
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 90702894

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 90768437) is (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is CPRFQFYPQOBIDO-QGSHIYSMSA-N. The full InChI is InChI=1S/C22H30O2/c1-13-12-22(4)15(11-20(13)24)5-6-16-18-8-7-17(14(2)23)21(18,3)10-9-19(16)22/h11-12,16-19H,5-10H2,1-4H3/t16-,17?,18-,19-,21+,22-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 326.48 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90768437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).