[(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate

C25H36O5 — CID 10180173

IUPAC[(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate
SMILESCCCC(=O)OC1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)C2CC[C@]3(C)C(=O)CCC3C12
InChIInChI=1S/C25H36O5/c1-5-6-22(28)30-20-14-16-13-17(29-15(2)26)9-11-24(16,3)19-10-12-25(4)18(23(19)20)7-8-21(25)27/h14,17-20,23H,5-13H2,1-4H3/t17-,18?,19?,20?,23?,24-,25-/m0/s1
InChIKeyFLPSHHZURNQBPC-NHQJSQRDSA-N
MW416.56 g/mol
LogP4.77
Rot. Bonds4

About [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate

[(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate (PubChem CID 10180173) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate.

Molecular Properties

Compound Name[(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate
PubChem CID10180173
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate
SMILESCCCC(=O)OC1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)C2CC[C@]3(C)C(=O)CCC3C12
InChIInChI=1S/C25H36O5/c1-5-6-22(28)30-20-14-16-13-17(29-15(2)26)9-11-24(16,3)19-10-12-25(4)18(23(19)20)7-8-21(25)27/h14,17-20,23H,5-13H2,1-4H3/t17-,18?,19?,20?,23?,24-,25-/m0/s1
InChIKeyFLPSHHZURNQBPC-NHQJSQRDSA-N
XLogP4.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate?
The IUPAC name of [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate (CID 10180173) is [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate.
What is the SMILES notation for [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate?
The canonical SMILES for [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate is CCCC(=O)OC1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)C2CC[C@]3(C)C(=O)CCC3C12.
What is the InChIKey of [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate?
The InChIKey is FLPSHHZURNQBPC-NHQJSQRDSA-N. The full InChI is InChI=1S/C25H36O5/c1-5-6-22(28)30-20-14-16-13-17(29-15(2)26)9-11-24(16,3)19-10-12-25(4)18(23(19)20)7-8-21(25)27/h14,17-20,23H,5-13H2,1-4H3/t17-,18?,19?,20?,23?,24-,25-/m0/s1.
What are the key properties of [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate?
[(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate has a molecular weight of 416.56 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate is sourced from PubChem (CID 10180173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).