(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one

C17H26O — CID 118900391

IUPAC(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one
SMILESO=C1CCC2[C@@H](CCC3[C@@H]4CCCC4CC[C@H]23)C1
InChIInChI=1S/C17H26O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-12,14-17H,1-10H2/t11?,12-,14+,15?,16?,17+/m0/s1
InChIKeyCOAOVOHNCKHWFV-HXLDSATDSA-N
MW246.39 g/mol
LogP4.21
Rot. Bonds

About (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one

(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 118900391) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one
PubChem CID118900391
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one
SMILESO=C1CCC2[C@@H](CCC3[C@@H]4CCCC4CC[C@H]23)C1
InChIInChI=1S/C17H26O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-12,14-17H,1-10H2/t11?,12-,14+,15?,16?,17+/m0/s1
InChIKeyCOAOVOHNCKHWFV-HXLDSATDSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one (CID 118900391) is (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one is O=C1CCC2[C@@H](CCC3[C@@H]4CCCC4CC[C@H]23)C1.
What is the InChIKey of (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is COAOVOHNCKHWFV-HXLDSATDSA-N. The full InChI is InChI=1S/C17H26O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-12,14-17H,1-10H2/t11?,12-,14+,15?,16?,17+/m0/s1.
What are the key properties of (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one?
(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 246.39 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118900391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).