5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C30H46O10 — CID 162969003

IUPAC5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESC=C1CCC2C(C(C)(C)OC(C)=O)CCC2(C)C(OC(C)=O)C=C(COC(=O)CC(C)(O)CC(=O)O)CCC1O
InChIInChI=1S/C30H46O10/c1-18-8-10-23-22(28(4,5)40-20(3)32)12-13-30(23,7)25(39-19(2)31)14-21(9-11-24(18)33)17-38-27(36)16-29(6,37)15-26(34)35/h14,22-25,33,37H,1,8-13,15-17H2,2-7H3,(H,34,35)
InChIKeyUWSRZFDTVZTDHY-UHFFFAOYSA-N
MW566.69 g/mol
LogP3.87
Rot. Bonds9

About 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 162969003) has the molecular formula C30H46O10 and a molecular weight of 566.69 g/mol. Its IUPAC name is 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID162969003
Molecular FormulaC30H46O10
Molecular Weight566.69 g/mol
Exact Mass566.31
IUPAC Name5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESC=C1CCC2C(C(C)(C)OC(C)=O)CCC2(C)C(OC(C)=O)C=C(COC(=O)CC(C)(O)CC(=O)O)CCC1O
InChIInChI=1S/C30H46O10/c1-18-8-10-23-22(28(4,5)40-20(3)32)12-13-30(23,7)25(39-19(2)31)14-21(9-11-24(18)33)17-38-27(36)16-29(6,37)15-26(34)35/h14,22-25,33,37H,1,8-13,15-17H2,2-7H3,(H,34,35)
InChIKeyUWSRZFDTVZTDHY-UHFFFAOYSA-N
XLogP3.87
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162869065
5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 163013061
5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162971263
[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate
CID 102064999
(4-acetyloxy-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate
CID 163041127
[(1S,3Z,7S,11S,12S)-7,12-dihydroxy-12,15,15-trimethyl-8-methylidene-4-bicyclo[9.3.1]pentadec-3-enyl]methyl acetate
CID 163010084
[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
CID 71466878
[10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 162973888
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 22210215
[1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
CID 163154160
[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
CID 162931108

Frequently Asked Questions

What is the IUPAC name of 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 162969003) is 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is C=C1CCC2C(C(C)(C)OC(C)=O)CCC2(C)C(OC(C)=O)C=C(COC(=O)CC(C)(O)CC(=O)O)CCC1O.
What is the InChIKey of 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The InChIKey is UWSRZFDTVZTDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O10/c1-18-8-10-23-22(28(4,5)40-20(3)32)12-13-30(23,7)25(39-19(2)31)14-21(9-11-24(18)33)17-38-27(36)16-29(6,37)15-26(34)35/h14,22-25,33,37H,1,8-13,15-17H2,2-7H3,(H,34,35).
What are the key properties of 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 566.69 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 162969003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).