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

C19H30 — CID 152778289

IUPAC(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCCCC1CC[C@@H]1[C@@H]2C=C[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h10,13-17H,3-9,11-12H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1
InChIKeyWPIUBDOTEDQNDG-FZFXZXLVSA-N
MW258.45 g/mol
LogP5.59
Rot. Bonds

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

(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 152778289) has the molecular formula C19H30 and a molecular weight of 258.45 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID152778289
Molecular FormulaC19H30
Molecular Weight258.45 g/mol
Exact Mass258.23
IUPAC Name(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCCCC1CC[C@@H]1[C@@H]2C=C[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h10,13-17H,3-9,11-12H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1
InChIKeyWPIUBDOTEDQNDG-FZFXZXLVSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(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
CID 154342396
(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125027877
(4R)-4-[(9S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126641276
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;methane
CID 159071348
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;molecular hydrogen
CID 174862929
4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene]
CID 142981651
(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;1,2-oxazole
CID 161002179
1,2-dicyclohexyl-1-methylcyclohexane
CID 173420914

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 152778289) is (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CCCCC1CC[C@@H]1[C@@H]2C=C[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is WPIUBDOTEDQNDG-FZFXZXLVSA-N. The full InChI is InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h10,13-17H,3-9,11-12H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 258.45 g/mol, XLogP of 5.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 152778289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).