(9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene

C18H24 — CID 69044490

IUPAC(9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12C=CC=C1C1=CCC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H24/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h4,7,9,11,13-15H,2-3,5-6,8,10,12H2,1H3/t13?,14-,15+,18-/m0/s1
InChIKeyBUIVJNVIIAIIFZ-MUSFGAPCSA-N
MW240.39 g/mol
LogP5.04
Rot. Bonds

About (9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene

(9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene (PubChem CID 69044490) has the molecular formula C18H24 and a molecular weight of 240.39 g/mol. Its IUPAC name is (9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene
PubChem CID69044490
Molecular FormulaC18H24
Molecular Weight240.39 g/mol
Exact Mass240.19
IUPAC Name(9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12C=CC=C1C1=CCC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H24/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h4,7,9,11,13-15H,2-3,5-6,8,10,12H2,1H3/t13?,14-,15+,18-/m0/s1
InChIKeyBUIVJNVIIAIIFZ-MUSFGAPCSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene (CID 69044490) is (9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene is C[C@@]12C=CC=C1C1=CCC3CCCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene?
The InChIKey is BUIVJNVIIAIIFZ-MUSFGAPCSA-N. The full InChI is InChI=1S/C18H24/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h4,7,9,11,13-15H,2-3,5-6,8,10,12H2,1H3/t13?,14-,15+,18-/m0/s1.
What are the key properties of (9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene?
(9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene has a molecular weight of 240.39 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S,13R)-13-methyl-1,2,3,4,5,6,9,10,11,12-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 69044490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).