(8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C22H34 — CID 173160476

IUPAC(8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=C(CC=CC4)[C@H]3CC[C@]12C
InChIInChI=1S/C22H34/c1-3-4-8-17-11-13-21-20-12-10-16-7-5-6-9-18(16)19(20)14-15-22(17,21)2/h5-6,17,19-21H,3-4,7-15H2,1-2H3/t17-,19+,20+,21-,22+/m0/s1
InChIKeyRBDVXQGGPHWPQY-KMHBYZIFSA-N
MW298.51 g/mol
LogP6.68
Rot. Bonds3

About (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

(8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 173160476) has the molecular formula C22H34 and a molecular weight of 298.51 g/mol. Its IUPAC name is (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID173160476
Molecular FormulaC22H34
Molecular Weight298.51 g/mol
Exact Mass298.27
IUPAC Name(8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=C(CC=CC4)[C@H]3CC[C@]12C
InChIInChI=1S/C22H34/c1-3-4-8-17-11-13-21-20-12-10-16-7-5-6-9-18(16)19(20)14-15-22(17,21)2/h5-6,17,19-21H,3-4,7-15H2,1-2H3/t17-,19+,20+,21-,22+/m0/s1
InChIKeyRBDVXQGGPHWPQY-KMHBYZIFSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3S,13R,17S)-17-butyl-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 54214434
(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145178001
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67936901
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
(3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 58821028
(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 100974553
17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56620274
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 171107480
ethane;(9S,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144954848

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 173160476) is (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is CCCC[C@H]1CC[C@H]2[C@@H]3CCC4=C(CC=CC4)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is RBDVXQGGPHWPQY-KMHBYZIFSA-N. The full InChI is InChI=1S/C22H34/c1-3-4-8-17-11-13-21-20-12-10-16-7-5-6-9-18(16)19(20)14-15-22(17,21)2/h5-6,17,19-21H,3-4,7-15H2,1-2H3/t17-,19+,20+,21-,22+/m0/s1.
What are the key properties of (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
(8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 298.51 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S,17S)-17-butyl-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 173160476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).