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

C31H54O2 — CID 11248133

IUPAC(3R,8R,9S,10S,13S,14S)-3-dodecyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCCCCCCCCCCC[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C31H54O2/c1-4-5-6-7-8-9-10-11-12-13-19-31(33)22-21-29(2)24(23-31)14-15-25-26-16-17-28(32)30(26,3)20-18-27(25)29/h24-27,33H,4-23H2,1-3H3/t24?,25-,26-,27-,29-,30-,31+/m0/s1
InChIKeyLZGOYXWSLNFILF-JFSFBADCSA-N
MW458.77 g/mol
LogP8.64
Rot. Bonds11

About (3R,8R,9S,10S,13S,14S)-3-dodecyl-3-hydroxy-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-dodecyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11248133) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S)-3-dodecyl-3-hydroxy-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-dodecyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID11248133
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name(3R,8R,9S,10S,13S,14S)-3-dodecyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCCCCCCCCCCC[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C31H54O2/c1-4-5-6-7-8-9-10-11-12-13-19-31(33)22-21-29(2)24(23-31)14-15-25-26-16-17-28(32)30(26,3)20-18-27(25)29/h24-27,33H,4-23H2,1-3H3/t24?,25-,26-,27-,29-,30-,31+/m0/s1
InChIKeyLZGOYXWSLNFILF-JFSFBADCSA-N
XLogP8.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 58.64
H-Bond Donors ≤ 51
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-dodecyl-3-hydroxy-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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Related Compounds

(3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 12017210
(3R,10S,13S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10404549
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11144514
3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 561925
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000
N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide
CID 10907388
N-decyl-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]heptanamide
CID 10918848
N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide
CID 101165256
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S)-3-dodecyl-3-hydroxy-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-dodecyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11248133) is (3R,8R,9S,10S,13S,14S)-3-dodecyl-3-hydroxy-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-dodecyl-3-hydroxy-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-dodecyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CCCCCCCCCCCC[C@@]1(O)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-dodecyl-3-hydroxy-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 LZGOYXWSLNFILF-JFSFBADCSA-N. The full InChI is InChI=1S/C31H54O2/c1-4-5-6-7-8-9-10-11-12-13-19-31(33)22-21-29(2)24(23-31)14-15-25-26-16-17-28(32)30(26,3)20-18-27(25)29/h24-27,33H,4-23H2,1-3H3/t24?,25-,26-,27-,29-,30-,31+/m0/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S)-3-dodecyl-3-hydroxy-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-dodecyl-3-hydroxy-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 458.77 g/mol, XLogP of 8.64, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S)-3-dodecyl-3-hydroxy-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 11248133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).