(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene

C18H22 — CID 22845114

IUPAC(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CC=C[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2
InChIInChI=1S/C18H22/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h2-7,15-17H,8-12H2,1H3/t15-,16-,17+,18+/m1/s1
InChIKeyBYTYHPOPOLQCDB-BDXSIMOUSA-N
MW238.37 g/mol
LogP4.71
Rot. Bonds

About (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene

(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene (PubChem CID 22845114) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene
PubChem CID22845114
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Name(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CC=C[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2
InChIInChI=1S/C18H22/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h2-7,15-17H,8-12H2,1H3/t15-,16-,17+,18+/m1/s1
InChIKeyBYTYHPOPOLQCDB-BDXSIMOUSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832
13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 22596813
(8R,9S,13S,14S,15S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 165160466
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 58655476
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 125471674
(1R,2R,4S,7S,10S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-triene
CID 173440589
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548
1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 23542126
(8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane
CID 143646895

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene (CID 22845114) is (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene is C[C@@]12CC=C[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.
What is the InChIKey of (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene?
The InChIKey is BYTYHPOPOLQCDB-BDXSIMOUSA-N. The full InChI is InChI=1S/C18H22/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h2-7,15-17H,8-12H2,1H3/t15-,16-,17+,18+/m1/s1.
What are the key properties of (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene?
(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene has a molecular weight of 238.37 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22845114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).