[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C24H36O3 — CID 102233161

IUPAC[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]32)C1
InChIInChI=1S/C24H36O3/c1-15(14-25)20-7-8-21-19-6-5-17-13-18(27-16(2)26)9-11-23(17,3)22(19)10-12-24(20,21)4/h6,14-15,17-18,20-22H,5,7-13H2,1-4H3/t15-,17+,18+,20-,21+,22+,23+,24-/m1/s1
InChIKeyPSHFPHZGNDYMPD-SZCYIGQKSA-N
MW372.55 g/mol
LogP5.33
Rot. Bonds3

About [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 102233161) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID102233161
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]32)C1
InChIInChI=1S/C24H36O3/c1-15(14-25)20-7-8-21-19-6-5-17-13-18(27-16(2)26)9-11-23(17,3)22(19)10-12-24(20,21)4/h6,14-15,17-18,20-22H,5,7-13H2,1-4H3/t15-,17+,18+,20-,21+,22+,23+,24-/m1/s1
InChIKeyPSHFPHZGNDYMPD-SZCYIGQKSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 102233161) is [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PSHFPHZGNDYMPD-SZCYIGQKSA-N. The full InChI is InChI=1S/C24H36O3/c1-15(14-25)20-7-8-21-19-6-5-17-13-18(27-16(2)26)9-11-23(17,3)22(19)10-12-24(20,21)4/h6,14-15,17-18,20-22H,5,7-13H2,1-4H3/t15-,17+,18+,20-,21+,22+,23+,24-/m1/s1.
What are the key properties of [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 372.55 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-oxopropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 102233161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).