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

C26H38O — CID 57002198

IUPAC[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C26H38O/c1-25-16-7-6-10-19(25)11-12-20-21-13-14-23(26(21,2)17-15-22(20)25)24(27)18-8-4-3-5-9-18/h3-5,8-9,19-24,27H,6-7,10-17H2,1-2H3/t19?,20-,21-,22+,23?,24?,25-,26-/m0/s1
InChIKeyUGLLWAIYMPTXBR-JOSNYWGQSA-N
MW366.59 g/mol
LogP6.77
Rot. Bonds2

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

[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol (PubChem CID 57002198) has the molecular formula C26H38O and a molecular weight of 366.59 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol
PubChem CID57002198
Molecular FormulaC26H38O
Molecular Weight366.59 g/mol
Exact Mass366.29
IUPAC Name[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C26H38O/c1-25-16-7-6-10-19(25)11-12-20-21-13-14-23(26(21,2)17-15-22(20)25)24(27)18-8-4-3-5-9-18/h3-5,8-9,19-24,27H,6-7,10-17H2,1-2H3/t19?,20-,21-,22+,23?,24?,25-,26-/m0/s1
InChIKeyUGLLWAIYMPTXBR-JOSNYWGQSA-N
XLogP6.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpentan-1-one
CID 141065738
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
CID 68522867
2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-ol
CID 21263896
(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;triphenylphosphane;hydrobromide
CID 173354011
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;ethane
CID 145429423
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
CID 67422765
4-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2,3-trihydroxypentanoic acid
CID 174842994
17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
(3S)-2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptan-3-ol
CID 162422384
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane
CID 144617035
6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol
CID 175525620
(2S)-1-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]-3-phenoxypropan-2-ol
CID 99565241

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol?
The IUPAC name of [(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol (CID 57002198) is [(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol.
What is the SMILES notation for [(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol?
The canonical SMILES for [(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol is C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of [(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol?
The InChIKey is UGLLWAIYMPTXBR-JOSNYWGQSA-N. The full InChI is InChI=1S/C26H38O/c1-25-16-7-6-10-19(25)11-12-20-21-13-14-23(26(21,2)17-15-22(20)25)24(27)18-8-4-3-5-9-18/h3-5,8-9,19-24,27H,6-7,10-17H2,1-2H3/t19?,20-,21-,22+,23?,24?,25-,26-/m0/s1.
What are the key properties of [(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol?
[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol has a molecular weight of 366.59 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol is sourced from PubChem (CID 57002198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).