(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

C23H32O2 — CID 70447258

IUPAC(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
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)=C(C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H32O2/c1-13-14(2)23(5)16(12-21(13)25)6-7-17-19-9-8-18(15(3)24)22(19,4)11-10-20(17)23/h12,17-20H,6-11H2,1-5H3/t17-,18+,19-,20-,22+,23-/m0/s1
InChIKeyCOVZMJAKBNRGCW-PUZWZNABSA-N
MW340.51 g/mol
LogP5.28
Rot. Bonds1

About (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

(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 (PubChem CID 70447258) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70447258
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(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
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)=C(C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H32O2/c1-13-14(2)23(5)16(12-21(13)25)6-7-17-19-9-8-18(15(3)24)22(19,4)11-10-20(17)23/h12,17-20H,6-11H2,1-5H3/t17-,18+,19-,20-,22+,23-/m0/s1
InChIKeyCOVZMJAKBNRGCW-PUZWZNABSA-N
XLogP5.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(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
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70601187
(8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione
CID 57157889
(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,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,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,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67730329
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)=C(C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is COVZMJAKBNRGCW-PUZWZNABSA-N. The full InChI is InChI=1S/C23H32O2/c1-13-14(2)23(5)16(12-21(13)25)6-7-17-19-9-8-18(15(3)24)22(19,4)11-10-20(17)23/h12,17-20H,6-11H2,1-5H3/t17-,18+,19-,20-,22+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.51 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70447258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).