2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone

C22H28O3 — CID 56638582

IUPAC2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOCC(=O)C1=CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C22H28O3/c1-22-11-10-17-16-7-5-15(25-3)12-14(16)4-6-18(17)19(22)8-9-20(22)21(23)13-24-2/h5,7,9,12,17-19H,4,6,8,10-11,13H2,1-3H3/t17-,18-,19+,22+/m1/s1
InChIKeyYSPYRCMXOJSEDE-IWQHBPENSA-N
MW340.46 g/mol
LogP4.30
Rot. Bonds4

About 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 56638582) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID56638582
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOCC(=O)C1=CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C22H28O3/c1-22-11-10-17-16-7-5-15(25-3)12-14(16)4-6-18(17)19(22)8-9-20(22)21(23)13-24-2/h5,7,9,12,17-19H,4,6,8,10-11,13H2,1-3H3/t17-,18-,19+,22+/m1/s1
InChIKeyYSPYRCMXOJSEDE-IWQHBPENSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

ethyl 3-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 134918867
4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol
CID 102049488
N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine
CID 15858978
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608
(8S,9S,13S,14S,16Z)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 98574317
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021
(17-ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 18331157
tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 15713351

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 56638582) is 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone is COCC(=O)C1=CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is YSPYRCMXOJSEDE-IWQHBPENSA-N. The full InChI is InChI=1S/C22H28O3/c1-22-11-10-17-16-7-5-15(25-3)12-14(16)4-6-18(17)19(22)8-9-20(22)21(23)13-24-2/h5,7,9,12,17-19H,4,6,8,10-11,13H2,1-3H3/t17-,18-,19+,22+/m1/s1.
What are the key properties of 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 340.46 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 56638582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).