(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C23H32O2 — CID 3082761

IUPAC(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=CCC12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(C)=O
InChIInChI=1S/C23H32O2/c1-4-11-23-13-10-20-18(21(23)8-7-19(23)15(2)24)6-5-16-14-17(25)9-12-22(16,20)3/h4,14,18-21H,1,5-13H2,2-3H3/t18-,19-,20+,21+,22+,23?/m1/s1
InChIKeyTZDPJVSOAZDLGP-VUNDONQBSA-N
MW340.51 g/mol
LogP5.28
Rot. Bonds3

About (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 3082761) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID3082761
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=CCC12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(C)=O
InChIInChI=1S/C23H32O2/c1-4-11-23-13-10-20-18(21(23)8-7-19(23)15(2)24)6-5-16-14-17(25)9-12-22(16,20)3/h4,14,18-21H,1,5-13H2,2-3H3/t18-,19-,20+,21+,22+,23?/m1/s1
InChIKeyTZDPJVSOAZDLGP-VUNDONQBSA-N
XLogP5.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69121351
(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,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;methanol
CID 174862256
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027786
[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] acetate
CID 70695056
(8S,9S,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 126756192
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54393203
6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde
CID 87704658

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 3082761) is (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=CCC12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(C)=O.
What is the InChIKey of (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is TZDPJVSOAZDLGP-VUNDONQBSA-N. The full InChI is InChI=1S/C23H32O2/c1-4-11-23-13-10-20-18(21(23)8-7-19(23)15(2)24)6-5-16-14-17(25)9-12-22(16,20)3/h4,14,18-21H,1,5-13H2,2-3H3/t18-,19-,20+,21+,22+,23?/m1/s1.
What are the key properties of (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 340.51 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 3082761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).