[(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate

C21H26O5 — CID 154370044

IUPAC[(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate
SMILESCC(=O)O[C@]12CC(=O)CC[C@@]13CO[C@@H]2C[C@@H]1[C@@H]3CC[C@]2(C)C(=O)C=C[C@@H]12
InChIInChI=1S/C21H26O5/c1-12(22)26-21-10-13(23)5-8-20(21)11-25-18(21)9-14-15-3-4-17(24)19(15,2)7-6-16(14)20/h3-4,14-16,18H,5-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyHOGXUGUUZIOSBP-VWUMJDOOSA-N
MW358.43 g/mol
LogP2.62
Rot. Bonds1

About [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate

[(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate (PubChem CID 154370044) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate
PubChem CID154370044
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate
SMILESCC(=O)O[C@]12CC(=O)CC[C@@]13CO[C@@H]2C[C@@H]1[C@@H]3CC[C@]2(C)C(=O)C=C[C@@H]12
InChIInChI=1S/C21H26O5/c1-12(22)26-21-10-13(23)5-8-20(21)11-25-18(21)9-14-15-3-4-17(24)19(15,2)7-6-16(14)20/h3-4,14-16,18H,5-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyHOGXUGUUZIOSBP-VWUMJDOOSA-N
XLogP2.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1R,5S,12S)-13-bromo-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate
CID 58635947
(1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
CID 23281063
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163564257
10-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-1,2,4,5,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
CID 66713942
(7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 154113253
(3R,9R,14S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 142622942
(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125027877
(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154694612
(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155667354
[(5R,17R)-17-acetyl-6-fluoro-5-hydroxy-10,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 117066148
(1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
CID 70584929
8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydro-3aH-indeno[4,5-i][3]benzazepine-1,7-dione
CID 77405243

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate?
The IUPAC name of [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate (CID 154370044) is [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate.
What is the SMILES notation for [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate?
The canonical SMILES for [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate is CC(=O)O[C@]12CC(=O)CC[C@@]13CO[C@@H]2C[C@@H]1[C@@H]3CC[C@]2(C)C(=O)C=C[C@@H]12.
What is the InChIKey of [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate?
The InChIKey is HOGXUGUUZIOSBP-VWUMJDOOSA-N. The full InChI is InChI=1S/C21H26O5/c1-12(22)26-21-10-13(23)5-8-20(21)11-25-18(21)9-14-15-3-4-17(24)19(15,2)7-6-16(14)20/h3-4,14-16,18H,5-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1.
What are the key properties of [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate?
[(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate has a molecular weight of 358.43 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,9S,10R,12R,13R)-5-methyl-6,15-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-7-en-13-yl] acetate is sourced from PubChem (CID 154370044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).