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

C19H32 — CID 162452993

IUPAC(9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCCC1C1CCC3CCCCC3[C@]1(C)CC2
InChIInChI=1S/C19H32/c1-18-11-5-8-16(18)17-10-9-14-6-3-4-7-15(14)19(17,2)13-12-18/h14-17H,3-13H2,1-2H3/t14?,15?,16?,17?,18-,19-/m0/s1
InChIKeyHCMRWPUFVWSJRZ-DGGYFRSASA-N
MW260.46 g/mol
LogP5.81
Rot. Bonds

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

(9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 162452993) has the molecular formula C19H32 and a molecular weight of 260.46 g/mol. Its IUPAC name is (9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID162452993
Molecular FormulaC19H32
Molecular Weight260.46 g/mol
Exact Mass260.25
IUPAC Name(9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCCC1C1CCC3CCCCC3[C@]1(C)CC2
InChIInChI=1S/C19H32/c1-18-11-5-8-16(18)17-10-9-14-6-3-4-7-15(14)19(17,2)13-12-18/h14-17H,3-13H2,1-2H3/t14?,15?,16?,17?,18-,19-/m0/s1
InChIKeyHCMRWPUFVWSJRZ-DGGYFRSASA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

(9R,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452990
(9R)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane
CID 166092042
1,2-dicyclohexyl-1-methylcyclohexane
CID 173420914
acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173234052
(5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene
CID 144908713
6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 140589212
[2-(1-methylcyclopropyl)cyclopropyl]cyclohexane
CID 91539241
(4S,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143298757
2-cyclopropyl-2-methylbicyclo[3.2.0]heptane
CID 149005122
(2R,6S)-2-methyltricyclo[5.2.1.02,6]decane
CID 58931798
(6S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile
CID 141192415
2-cyclopropyl-2-methylbicyclo[3.2.0]heptane;ethane
CID 168971709

Frequently Asked Questions

What is the IUPAC name of (9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 162452993) is (9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@@]12CCCC1C1CCC3CCCCC3[C@]1(C)CC2.
What is the InChIKey of (9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is HCMRWPUFVWSJRZ-DGGYFRSASA-N. The full InChI is InChI=1S/C19H32/c1-18-11-5-8-16(18)17-10-9-14-6-3-4-7-15(14)19(17,2)13-12-18/h14-17H,3-13H2,1-2H3/t14?,15?,16?,17?,18-,19-/m0/s1.
What are the key properties of (9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 260.46 g/mol, XLogP of 5.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S)-9,13-dimethyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 162452993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).