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

C29H38O — CID 22296767

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCC(c3cccc4ccccc34)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C29H38O/c1-28-17-6-11-22(21-10-5-8-19-7-3-4-9-20(19)21)24(28)13-12-23-25-14-15-27(30)29(25,2)18-16-26(23)28/h3-5,7-10,22-27,30H,6,11-18H2,1-2H3/t22?,23-,24?,25-,26-,27?,28-,29-/m0/s1
InChIKeyGVMWHULNKNYUHF-ZAPQOZKOSA-N
MW402.62 g/mol
LogP7.33
Rot. Bonds1

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

(8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 22296767) has the molecular formula C29H38O and a molecular weight of 402.62 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID22296767
Molecular FormulaC29H38O
Molecular Weight402.62 g/mol
Exact Mass402.29
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCC(c3cccc4ccccc34)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C29H38O/c1-28-17-6-11-22(21-10-5-8-19-7-3-4-9-20(19)21)24(28)13-12-23-25-14-15-27(30)29(25,2)18-16-26(23)28/h3-5,7-10,22-27,30H,6,11-18H2,1-2H3/t22?,23-,24?,25-,26-,27?,28-,29-/m0/s1
InChIKeyGVMWHULNKNYUHF-ZAPQOZKOSA-N
XLogP7.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

(4R,5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 15765637
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial
CID 57369046
3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 5087292
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromen-1-ol
CID 97106674
(5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 70359564
ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 91344405
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 22296767) is (8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CCCC(c3cccc4ccccc34)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is GVMWHULNKNYUHF-ZAPQOZKOSA-N. The full InChI is InChI=1S/C29H38O/c1-28-17-6-11-22(21-10-5-8-19-7-3-4-9-20(19)21)24(28)13-12-23-25-14-15-27(30)29(25,2)18-16-26(23)28/h3-5,7-10,22-27,30H,6,11-18H2,1-2H3/t22?,23-,24?,25-,26-,27?,28-,29-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 402.62 g/mol, XLogP of 7.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-4-naphthalen-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 22296767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).