(3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C32H48O2 — CID 11294232

IUPAC(3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCCCCCO[C@]1(Cc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C32H48O2/c1-4-5-6-10-21-34-32(22-24-11-8-7-9-12-24)20-19-30(2)25(23-32)13-14-26-27-15-16-29(33)31(27,3)18-17-28(26)30/h7-9,11-12,25-28H,4-6,10,13-23H2,1-3H3/t25?,26-,27-,28-,30-,31-,32-/m0/s1
InChIKeyYCOJNRQQLLTKFB-QQOHMFGNSA-N
MW464.73 g/mol
LogP8.18
Rot. Bonds8

About (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11294232) has the molecular formula C32H48O2 and a molecular weight of 464.73 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID11294232
Molecular FormulaC32H48O2
Molecular Weight464.73 g/mol
Exact Mass464.37
IUPAC Name(3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCCCCCO[C@]1(Cc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C32H48O2/c1-4-5-6-10-21-34-32(22-24-11-8-7-9-12-24)20-19-30(2)25(23-32)13-14-26-27-15-16-29(33)31(27,3)18-17-28(26)30/h7-9,11-12,25-28H,4-6,10,13-23H2,1-3H3/t25?,26-,27-,28-,30-,31-,32-/m0/s1
InChIKeyYCOJNRQQLLTKFB-QQOHMFGNSA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11294232) is (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CCCCCCO[C@]1(Cc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is YCOJNRQQLLTKFB-QQOHMFGNSA-N. The full InChI is InChI=1S/C32H48O2/c1-4-5-6-10-21-34-32(22-24-11-8-7-9-12-24)20-19-30(2)25(23-32)13-14-26-27-15-16-29(33)31(27,3)18-17-28(26)30/h7-9,11-12,25-28H,4-6,10,13-23H2,1-3H3/t25?,26-,27-,28-,30-,31-,32-/m0/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 464.73 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11294232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).