(16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

C25H36O2 — CID 163543668

IUPAC(16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCCCCCC12CCC3(CC)C(=C1C[C@@H](O)C2)CCc1c3ccc(O)c1C
InChIInChI=1S/C25H36O2/c1-4-6-7-12-24-13-14-25(5-2)20-10-11-23(27)17(3)19(20)8-9-21(25)22(24)15-18(26)16-24/h10-11,18,26-27H,4-9,12-16H2,1-3H3/t18-,24?,25?/m1/s1
InChIKeyFDESDRDTFZICKB-SGAUDOEVSA-N
MW368.56 g/mol
LogP6.11
Rot. Bonds5

About (16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

(16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 163543668) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID163543668
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name(16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCCCCCC12CCC3(CC)C(=C1C[C@@H](O)C2)CCc1c3ccc(O)c1C
InChIInChI=1S/C25H36O2/c1-4-6-7-12-24-13-14-25(5-2)20-10-11-23(27)17(3)19(20)8-9-21(25)22(24)15-18(26)16-24/h10-11,18,26-27H,4-9,12-16H2,1-3H3/t18-,24?,25?/m1/s1
InChIKeyFDESDRDTFZICKB-SGAUDOEVSA-N
XLogP6.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (CID 163543668) is (16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is CCCCCC12CCC3(CC)C(=C1C[C@@H](O)C2)CCc1c3ccc(O)c1C.
What is the InChIKey of (16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is FDESDRDTFZICKB-SGAUDOEVSA-N. The full InChI is InChI=1S/C25H36O2/c1-4-6-7-12-24-13-14-25(5-2)20-10-11-23(27)17(3)19(20)8-9-21(25)22(24)15-18(26)16-24/h10-11,18,26-27H,4-9,12-16H2,1-3H3/t18-,24?,25?/m1/s1.
What are the key properties of (16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
(16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 368.56 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 163543668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).