(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol

C27H48O2 — CID 125031526

IUPAC(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CCCC[C@@H]3C[C@H](O)[C@]21O
InChIInChI=1S/C27H48O2/c1-18(2)9-8-10-19(3)21-12-13-22-26(21,5)16-14-23-25(4)15-7-6-11-20(25)17-24(28)27(22,23)29/h18-24,28-29H,6-17H2,1-5H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+/m1/s1
InChIKeyOXXQSPWNBIFGEP-NQDJMPOBSA-N
MW404.68 g/mol
LogP6.58
Rot. Bonds5

About (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol

(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol (PubChem CID 125031526) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol.

Molecular Properties

Compound Name(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
PubChem CID125031526
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CCCC[C@@H]3C[C@H](O)[C@]21O
InChIInChI=1S/C27H48O2/c1-18(2)9-8-10-19(3)21-12-13-22-26(21,5)16-14-23-25(4)15-7-6-11-20(25)17-24(28)27(22,23)29/h18-24,28-29H,6-17H2,1-5H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+/m1/s1
InChIKeyOXXQSPWNBIFGEP-NQDJMPOBSA-N
XLogP6.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
CID 72696113
(3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,8-triol
CID 125030351
(5R,7R,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 125030036
(5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 12724566
(1R,3R,5R,7S,10S,11R,14R,15R,18R)-10,14-dimethyl-15-[(2R)-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-ol
CID 129011073
(8R,9S,10S,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-amine
CID 22296824
(1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol
CID 11530594
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492

Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol?
The IUPAC name of (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol (CID 125031526) is (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol.
What is the SMILES notation for (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol?
The canonical SMILES for (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CCCC[C@@H]3C[C@H](O)[C@]21O.
What is the InChIKey of (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol?
The InChIKey is OXXQSPWNBIFGEP-NQDJMPOBSA-N. The full InChI is InChI=1S/C27H48O2/c1-18(2)9-8-10-19(3)21-12-13-22-26(21,5)16-14-23-25(4)15-7-6-11-20(25)17-24(28)27(22,23)29/h18-24,28-29H,6-17H2,1-5H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+/m1/s1.
What are the key properties of (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol?
(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol has a molecular weight of 404.68 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol is sourced from PubChem (CID 125031526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).