(8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene

C18H26 — CID 141158398

IUPAC(8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CCC=C1[C@@H]1CCC3=CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H26/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h5,7,14-16H,2-4,6,8-12H2,1H3/t14-,15+,16+,18-/m0/s1
InChIKeyJCKUWEBUEPCBKH-LHHMISFZSA-N
MW242.41 g/mol
LogP5.26
Rot. Bonds

About (8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene

(8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 141158398) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is (8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID141158398
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name(8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CCC=C1[C@@H]1CCC3=CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H26/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h5,7,14-16H,2-4,6,8-12H2,1H3/t14-,15+,16+,18-/m0/s1
InChIKeyJCKUWEBUEPCBKH-LHHMISFZSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.26
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

13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 2825522
(8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154182388
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 22794413
(8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 167581525
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5857
1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol
CID 143680898
(7R,8R,9S,10R,13S,14S)-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 22795304
(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347
(8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 22794964
7-(cyclohexen-1-yl)bicyclo[4.2.0]oct-1-ene
CID 589378
(1E)-1-[2-[(1E)-cyclododecen-1-yl]cyclopentyl]cyclododecene
CID 141390482
(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 142858893

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 141158398) is (8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene is C[C@@]12CCC=C1[C@@H]1CCC3=CCCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is JCKUWEBUEPCBKH-LHHMISFZSA-N. The full InChI is InChI=1S/C18H26/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h5,7,14-16H,2-4,6,8-12H2,1H3/t14-,15+,16+,18-/m0/s1.
What are the key properties of (8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene?
(8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 242.41 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 141158398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).