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

C19H26O2 — CID 154061007

IUPAC(8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CCC3=C1CC2
InChIInChI=1S/C19H26O2/c1-21-12-19-9-2-3-18(19)17-6-4-13-11-14(20)5-7-15(13)16(17)8-10-19/h11,17-18H,2-10,12H2,1H3/t17-,18+,19+/m1/s1
InChIKeyPRPIRDRPKVUHCC-QYZOEREBSA-N
MW286.42 g/mol
LogP4.21
Rot. Bonds2

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

(8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 154061007) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID154061007
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CCC3=C1CC2
InChIInChI=1S/C19H26O2/c1-21-12-19-9-2-3-18(19)17-6-4-13-11-14(20)5-7-15(13)16(17)8-10-19/h11,17-18H,2-10,12H2,1H3/t17-,18+,19+/m1/s1
InChIKeyPRPIRDRPKVUHCC-QYZOEREBSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 154061007) is (8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is COC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CCC3=C1CC2.
What is the InChIKey of (8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is PRPIRDRPKVUHCC-QYZOEREBSA-N. The full InChI is InChI=1S/C19H26O2/c1-21-12-19-9-2-3-18(19)17-6-4-13-11-14(20)5-7-15(13)16(17)8-10-19/h11,17-18H,2-10,12H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of (8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 286.42 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154061007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).