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

C27H48 — CID 100925508

IUPAC(5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@@H]1[C@H]3CCCC[C@@]3(C)CC[C@H]12
InChIInChI=1S/C27H48/c1-19(2)9-8-10-20(3)21-14-18-27(5)24(21)13-12-22-23-11-6-7-16-26(23,4)17-15-25(22)27/h19-25H,6-18H2,1-5H3/t20-,21-,22-,23-,24-,25-,26+,27+/m1/s1
InChIKeyRYVXYHIEBLUGLU-KJGQAQINSA-N
MW372.68 g/mol
LogP8.50
Rot. Bonds5

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

(5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 100925508) has the molecular formula C27H48 and a molecular weight of 372.68 g/mol. Its IUPAC name is (5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID100925508
Molecular FormulaC27H48
Molecular Weight372.68 g/mol
Exact Mass372.38
IUPAC Name(5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@@H]1[C@H]3CCCC[C@@]3(C)CC[C@H]12
InChIInChI=1S/C27H48/c1-19(2)9-8-10-20(3)21-14-18-27(5)24(21)13-12-22-23-11-6-7-16-26(23,4)17-15-25(22)27/h19-25H,6-18H2,1-5H3/t20-,21-,22-,23-,24-,25-,26+,27+/m1/s1
InChIKeyRYVXYHIEBLUGLU-KJGQAQINSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.68
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

(5R)-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;(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 159988715
(5R)-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;(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 157146653
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
(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
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-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 90472537
(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
(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
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
(5S,6R,8S,9S,10R,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-6-amine
CID 22214727
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-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-3,4-diol
CID 124920057

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 100925508) is (5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@@H]1[C@H]3CCCC[C@@]3(C)CC[C@H]12.
What is the InChIKey of (5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is RYVXYHIEBLUGLU-KJGQAQINSA-N. The full InChI is InChI=1S/C27H48/c1-19(2)9-8-10-20(3)21-14-18-27(5)24(21)13-12-22-23-11-6-7-16-26(23,4)17-15-25(22)27/h19-25H,6-18H2,1-5H3/t20-,21-,22-,23-,24-,25-,26+,27+/m1/s1.
What are the key properties of (5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 372.68 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 100925508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).