(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C22H30O2 — CID 142627734

IUPAC(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCC1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C22H30O2/c1-4-5-14-12-15-13-16(24-3)6-7-17(15)18-10-11-22(2)19(21(14)18)8-9-20(22)23/h6-7,13-14,18-19,21H,4-5,8-12H2,1-3H3/t14?,18-,19+,21-,22+/m1/s1
InChIKeyBEGTXESQIPHUJS-AQTUROHHSA-N
MW326.48 g/mol
LogP5.15
Rot. Bonds3

About (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 142627734) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID142627734
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCC1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C22H30O2/c1-4-5-14-12-15-13-16(24-3)6-7-17(15)18-10-11-22(2)19(21(14)18)8-9-20(22)23/h6-7,13-14,18-19,21H,4-5,8-12H2,1-3H3/t14?,18-,19+,21-,22+/m1/s1
InChIKeyBEGTXESQIPHUJS-AQTUROHHSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(7R,8R,9S,13S,14S)-7-(3-hydroxypropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90966509
4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol
CID 57278660
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059
cyclobutane;1,1-diethoxyethane;(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 70613455
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 71067280
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 143197118
1,1-diethoxyethane;(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;prop-1-ene
CID 70613204
[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-pyridin-4-ylpiperidine-1-carboxylate
CID 176870808
(6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one
CID 163592771
(7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22941810

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 142627734) is (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCCC1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is BEGTXESQIPHUJS-AQTUROHHSA-N. The full InChI is InChI=1S/C22H30O2/c1-4-5-14-12-15-13-16(24-3)6-7-17(15)18-10-11-22(2)19(21(14)18)8-9-20(22)23/h6-7,13-14,18-19,21H,4-5,8-12H2,1-3H3/t14?,18-,19+,21-,22+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 326.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 142627734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).