[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C25H36O5 — CID 14188608

IUPAC[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C[C@H](OC(C)=O)[C@H]2C1
InChIInChI=1S/C25H36O5/c1-14(26)19-6-7-20-18-13-23(30-16(3)28)22-12-17(29-15(2)27)8-10-25(22,5)21(18)9-11-24(19,20)4/h9,17-20,22-23H,6-8,10-13H2,1-5H3/t17-,18-,19+,20-,22+,23-,24+,25+/m0/s1
InChIKeyCWYIAIKRFWEBHR-AXRVDQBZSA-N
MW416.56 g/mol
LogP4.63
Rot. Bonds3

About [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 14188608) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID14188608
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C[C@H](OC(C)=O)[C@H]2C1
InChIInChI=1S/C25H36O5/c1-14(26)19-6-7-20-18-13-23(30-16(3)28)22-12-17(29-15(2)27)8-10-25(22,5)21(18)9-11-24(19,20)4/h9,17-20,22-23H,6-8,10-13H2,1-5H3/t17-,18-,19+,20-,22+,23-,24+,25+/m0/s1
InChIKeyCWYIAIKRFWEBHR-AXRVDQBZSA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-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,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 14188608) is [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C[C@H](OC(C)=O)[C@H]2C1.
What is the InChIKey of [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is CWYIAIKRFWEBHR-AXRVDQBZSA-N. The full InChI is InChI=1S/C25H36O5/c1-14(26)19-6-7-20-18-13-23(30-16(3)28)22-12-17(29-15(2)27)8-10-25(22,5)21(18)9-11-24(19,20)4/h9,17-20,22-23H,6-8,10-13H2,1-5H3/t17-,18-,19+,20-,22+,23-,24+,25+/m0/s1.
What are the key properties of [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 416.56 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 14188608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).