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

C28H50O — CID 142116135

IUPAC(7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol
SMILESCCC(C)(O)CCC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C28H50O/c1-6-26(3,29)17-9-10-20(2)23-14-15-24-22-13-12-21-11-7-8-18-27(21,4)25(22)16-19-28(23,24)5/h20-25,29H,6-19H2,1-5H3/t20-,21?,22?,23?,24?,25?,26?,27?,28?/m1/s1
InChIKeyIUSACWXZXPZFLK-TWQOQJGHSA-N
MW402.71 g/mol
LogP8.00
Rot. Bonds6

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

(7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol (PubChem CID 142116135) has the molecular formula C28H50O and a molecular weight of 402.71 g/mol. Its IUPAC name is (7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol.

Molecular Properties

Compound Name(7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol
PubChem CID142116135
Molecular FormulaC28H50O
Molecular Weight402.71 g/mol
Exact Mass402.39
IUPAC Name(7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol
SMILESCCC(C)(O)CCC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C28H50O/c1-6-26(3,29)17-9-10-20(2)23-14-15-24-22-13-12-21-11-7-8-18-27(21,4)25(22)16-19-28(23,24)5/h20-25,29H,6-19H2,1-5H3/t20-,21?,22?,23?,24?,25?,26?,27?,28?/m1/s1
InChIKeyIUSACWXZXPZFLK-TWQOQJGHSA-N
XLogP8.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

(4S)-4-[(5R,8S,9R,10S,13R,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-yl]pentan-1-ol
CID 124897386
(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
(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
(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
(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
(6R)-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-hydroxy-2-(trihydroxymethyl)heptanoic acid
CID 71352640
(6R)-6-[(5S,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]heptan-3-ol
CID 141445319
butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane
CID 145429381
(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol
CID 144664040
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(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
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol?
The IUPAC name of (7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol (CID 142116135) is (7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol.
What is the SMILES notation for (7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol?
The canonical SMILES for (7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol is CCC(C)(O)CCC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3CCC21C.
What is the InChIKey of (7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol?
The InChIKey is IUSACWXZXPZFLK-TWQOQJGHSA-N. The full InChI is InChI=1S/C28H50O/c1-6-26(3,29)17-9-10-20(2)23-14-15-24-22-13-12-21-11-7-8-18-27(21,4)25(22)16-19-28(23,24)5/h20-25,29H,6-19H2,1-5H3/t20-,21?,22?,23?,24?,25?,26?,27?,28?/m1/s1.
What are the key properties of (7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol?
(7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol has a molecular weight of 402.71 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol is sourced from PubChem (CID 142116135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).