(8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C20H28O2 — CID 54181524

IUPAC(8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOCC1CC2=C3CC[C@]4(C)CCC[C@H]4[C@@H]3CCC2=CC1=O
InChIInChI=1S/C20H28O2/c1-20-8-3-4-18(20)16-6-5-13-11-19(21)14(12-22-2)10-17(13)15(16)7-9-20/h11,14,16,18H,3-10,12H2,1-2H3/t14?,16-,18+,20+/m1/s1
InChIKeyPCDJKNXXUFNKFP-CYEDPDBVSA-N
MW300.44 g/mol
LogP4.45
Rot. Bonds2

About (8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 54181524) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID54181524
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOCC1CC2=C3CC[C@]4(C)CCC[C@H]4[C@@H]3CCC2=CC1=O
InChIInChI=1S/C20H28O2/c1-20-8-3-4-18(20)16-6-5-13-11-19(21)14(12-22-2)10-17(13)15(16)7-9-20/h11,14,16,18H,3-10,12H2,1-2H3/t14?,16-,18+,20+/m1/s1
InChIKeyPCDJKNXXUFNKFP-CYEDPDBVSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 54181524) is (8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is COCC1CC2=C3CC[C@]4(C)CCC[C@H]4[C@@H]3CCC2=CC1=O.
What is the InChIKey of (8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is PCDJKNXXUFNKFP-CYEDPDBVSA-N. The full InChI is InChI=1S/C20H28O2/c1-20-8-3-4-18(20)16-6-5-13-11-19(21)14(12-22-2)10-17(13)15(16)7-9-20/h11,14,16,18H,3-10,12H2,1-2H3/t14?,16-,18+,20+/m1/s1.
What are the key properties of (8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 300.44 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 54181524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).