methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate

C23H36O5 — CID 162853643

IUPACmethyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
SMILESCC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@@H](CC(=O)OC)[C@](C)(CC(=O)OC)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O5/c1-6-16-19(24)12-18-15-8-7-14(11-20(25)27-4)23(3,13-21(26)28-5)17(15)9-10-22(16,18)2/h14-18H,6-13H2,1-5H3/t14-,15+,16+,17-,18-,22+,23-/m0/s1
InChIKeySIZQRHSXXDKFNH-LFQRWVBISA-N
MW392.54 g/mol
LogP4.18
Rot. Bonds5

About methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate

methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate (PubChem CID 162853643) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
PubChem CID162853643
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
SMILESCC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@@H](CC(=O)OC)[C@](C)(CC(=O)OC)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O5/c1-6-16-19(24)12-18-15-8-7-14(11-20(25)27-4)23(3,13-21(26)28-5)17(15)9-10-22(16,18)2/h14-18H,6-13H2,1-5H3/t14-,15+,16+,17-,18-,22+,23-/m0/s1
InChIKeySIZQRHSXXDKFNH-LFQRWVBISA-N
XLogP4.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 125031345
(3S,4S,5S,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162961569
17-ethyl-3-hydroxy-2-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162902169
[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 162820329
(2R,3R,4R,5S,8R,9R,10R,13S,14R,17R)-17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 163100814
17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 45360372
[(2S,3R,5R,8R,9R,10S,13R,14S,17S)-2-acetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162820766
(3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione
CID 10806504
[(3S,5R,8R,9S,10R,13S,14R,17R)-3-acetyloxy-17-ethyl-13-methyl-2,16-dioxo-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 162820400
2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 75149873
(1R,2S,5S,6R,9R,10R,13S,15R,16S)-6-ethyl-15,16-dihydroxy-5-methyl-17-oxapentacyclo[14.2.1.01,13.02,10.05,9]nonadecan-7-one
CID 51693344
methyl 3-[(3S,3aS,5aS,6R,7S,9aR,9bS)-7-butyl-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-8-oxo-1,2,3,4,5,5a,7,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 22213601

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate?
The IUPAC name of methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate (CID 162853643) is methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate?
The canonical SMILES for methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate is CC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@@H](CC(=O)OC)[C@](C)(CC(=O)OC)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate?
The InChIKey is SIZQRHSXXDKFNH-LFQRWVBISA-N. The full InChI is InChI=1S/C23H36O5/c1-6-16-19(24)12-18-15-8-7-14(11-20(25)27-4)23(3,13-21(26)28-5)17(15)9-10-22(16,18)2/h14-18H,6-13H2,1-5H3/t14-,15+,16+,17-,18-,22+,23-/m0/s1.
What are the key properties of methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate?
methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate has a molecular weight of 392.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate is sourced from PubChem (CID 162853643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).