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

C27H40O2 — CID 70072648

IUPAC[(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol
SMILESC[C@]12CC[C@H](Cc3ccccc3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCO)CC[C@@H]12
InChIInChI=1S/C27H40O2/c1-26-14-12-20(16-19-6-4-3-5-7-19)17-21(26)8-9-22-23-10-11-25(29-18-28)27(23,2)15-13-24(22)26/h3-7,20-25,28H,8-18H2,1-2H3/t20-,21-,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyPRHNPQFNAPSURD-LADYEXLUSA-N
MW396.62 g/mol
LogP6.22
Rot. Bonds4

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

[(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol (PubChem CID 70072648) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol
PubChem CID70072648
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name[(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol
SMILESC[C@]12CC[C@H](Cc3ccccc3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCO)CC[C@@H]12
InChIInChI=1S/C27H40O2/c1-26-14-12-20(16-19-6-4-3-5-7-19)17-21(26)8-9-22-23-10-11-25(29-18-28)27(23,2)15-13-24(22)26/h3-7,20-25,28H,8-18H2,1-2H3/t20-,21-,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyPRHNPQFNAPSURD-LADYEXLUSA-N
XLogP6.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol?
The IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol (CID 70072648) is [(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol?
The canonical SMILES for [(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol is C[C@]12CC[C@H](Cc3ccccc3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCO)CC[C@@H]12.
What is the InChIKey of [(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol?
The InChIKey is PRHNPQFNAPSURD-LADYEXLUSA-N. The full InChI is InChI=1S/C27H40O2/c1-26-14-12-20(16-19-6-4-3-5-7-19)17-21(26)8-9-22-23-10-11-25(29-18-28)27(23,2)15-13-24(22)26/h3-7,20-25,28H,8-18H2,1-2H3/t20-,21-,22+,23+,24+,25+,26+,27+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol?
[(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol has a molecular weight of 396.62 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol is sourced from PubChem (CID 70072648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).