(8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene

C19H28 — CID 173161783

IUPAC(8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CCC3CCCC[C@]3(C)C1=CC2
InChIInChI=1S/C19H28/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,10-11,14-16H,3-4,6-9,12-13H2,1-2H3/t14?,15-,16-,18-,19-/m0/s1
InChIKeyPCVPTZNKJZILFQ-PAZXDIGFSA-N
MW256.43 g/mol
LogP5.51
Rot. Bonds

About (8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene

(8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 173161783) has the molecular formula C19H28 and a molecular weight of 256.43 g/mol. Its IUPAC name is (8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID173161783
Molecular FormulaC19H28
Molecular Weight256.43 g/mol
Exact Mass256.22
IUPAC Name(8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CCC3CCCC[C@]3(C)C1=CC2
InChIInChI=1S/C19H28/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,10-11,14-16H,3-4,6-9,12-13H2,1-2H3/t14?,15-,16-,18-,19-/m0/s1
InChIKeyPCVPTZNKJZILFQ-PAZXDIGFSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4aR,10aS)-4a-methyl-2,3,4,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene
CID 59720392
17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 620772
6a-methyl-2,3,3a,4-tetrahydro-1H-pentalene;ethane
CID 145030122
(2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 67848050
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
(5S,8S,10S,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-2,17-dione
CID 134933776
methyl (4R)-4-[(14R)-10-methyl-1,2,3,4,5,6,7,8,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145169184
3a-methyl-3-methylsulfanyl-1,4,5,6,7,7a-hexahydroindene
CID 144643263
(8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-1-one
CID 57049057
(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-1-one
CID 68931494
(3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 123878032
(3S,5S)-3-cyclohexyl-3,5-dimethylcyclohexene
CID 162832197

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene (CID 173161783) is (8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene is C[C@@]12C=CC[C@H]1[C@@H]1CCC3CCCC[C@]3(C)C1=CC2.
What is the InChIKey of (8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is PCVPTZNKJZILFQ-PAZXDIGFSA-N. The full InChI is InChI=1S/C19H28/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,10-11,14-16H,3-4,6-9,12-13H2,1-2H3/t14?,15-,16-,18-,19-/m0/s1.
What are the key properties of (8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
(8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 256.43 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 173161783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).