(9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene

C18H22 — CID 20706158

IUPAC(9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1C1=CCc3ccccc3[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/h2-3,5-6,9,15,17H,4,7-8,10-12H2,1H3/t15-,17+,18+/m1/s1
InChIKeyQYPZVMURFZJTTN-NJAFHUGGSA-N
MW238.37 g/mol
LogP4.85
Rot. Bonds

About (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene

(9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene (PubChem CID 20706158) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
PubChem CID20706158
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Name(9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1C1=CCc3ccccc3[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/h2-3,5-6,9,15,17H,4,7-8,10-12H2,1H3/t15-,17+,18+/m1/s1
InChIKeyQYPZVMURFZJTTN-NJAFHUGGSA-N
XLogP4.85
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 ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
The IUPAC name of (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene (CID 20706158) is (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene is C[C@@]12CCC[C@H]1C1=CCc3ccccc3[C@H]1CC2.
What is the InChIKey of (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
The InChIKey is QYPZVMURFZJTTN-NJAFHUGGSA-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/h2-3,5-6,9,15,17H,4,7-8,10-12H2,1H3/t15-,17+,18+/m1/s1.
What are the key properties of (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
(9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene has a molecular weight of 238.37 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S,14R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 20706158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).