[(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C23H34O4 — CID 11890424

IUPAC[(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=C3CC[C@@]4(C)CCC[C@@H]4[C@@H]3C[C@H](OC(C)=O)[C@]2(C)C1
InChIInChI=1S/C23H34O4/c1-14(24)26-16-7-8-20-17-9-11-22(3)10-5-6-19(22)18(17)12-21(27-15(2)25)23(20,4)13-16/h16,18-19,21H,5-13H2,1-4H3/t16-,18+,19+,21-,22+,23+/m0/s1
InChIKeyPEIWCVXBUDOAHQ-IQOCMFJXSA-N
MW374.52 g/mol
LogP4.96
Rot. Bonds2

About [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11890424) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11890424
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=C3CC[C@@]4(C)CCC[C@@H]4[C@@H]3C[C@H](OC(C)=O)[C@]2(C)C1
InChIInChI=1S/C23H34O4/c1-14(24)26-16-7-8-20-17-9-11-22(3)10-5-6-19(22)18(17)12-21(27-15(2)25)23(20,4)13-16/h16,18-19,21H,5-13H2,1-4H3/t16-,18+,19+,21-,22+,23+/m0/s1
InChIKeyPEIWCVXBUDOAHQ-IQOCMFJXSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
[(3S,5R,8R,9S,10R)-10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868190
[(8S,9R,10R,13S,14S)-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91068954
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate
CID 100932552
[17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 4641115
[(3R,5S,6S,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601673
[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 86630522
(3-acetyloxy-3a,5b,10-trimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl) acetate
CID 3892665
[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11890424) is [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CCC2=C3CC[C@@]4(C)CCC[C@@H]4[C@@H]3C[C@H](OC(C)=O)[C@]2(C)C1.
What is the InChIKey of [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PEIWCVXBUDOAHQ-IQOCMFJXSA-N. The full InChI is InChI=1S/C23H34O4/c1-14(24)26-16-7-8-20-17-9-11-22(3)10-5-6-19(22)18(17)12-21(27-15(2)25)23(20,4)13-16/h16,18-19,21H,5-13H2,1-4H3/t16-,18+,19+,21-,22+,23+/m0/s1.
What are the key properties of [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 374.52 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11890424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).