[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate

C25H38O3 — CID 71207066

IUPAC[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
SMILESCCCCCCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C
InChIInChI=1S/C25H38O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h16,19-23H,3-15H2,1-2H3/t19?,20?,21?,22?,23-,25-/m0/s1
InChIKeyJSEUYWVCQFVWCM-GYDLEPMTSA-N
MW386.58 g/mol
LogP6.01
Rot. Bonds6

About [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate

[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate (PubChem CID 71207066) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate.

Molecular Properties

Compound Name[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
PubChem CID71207066
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
SMILESCCCCCCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C
InChIInChI=1S/C25H38O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h16,19-23H,3-15H2,1-2H3/t19?,20?,21?,22?,23-,25-/m0/s1
InChIKeyJSEUYWVCQFVWCM-GYDLEPMTSA-N
XLogP6.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate?
The IUPAC name of [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate (CID 71207066) is [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate.
What is the SMILES notation for [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate?
The canonical SMILES for [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate is CCCCCCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C.
What is the InChIKey of [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate?
The InChIKey is JSEUYWVCQFVWCM-GYDLEPMTSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h16,19-23H,3-15H2,1-2H3/t19?,20?,21?,22?,23-,25-/m0/s1.
What are the key properties of [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate?
[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate has a molecular weight of 386.58 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate is sourced from PubChem (CID 71207066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).