[(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate

C35H48O7 — CID 16744043

IUPAC[(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate
SMILESCC(=O)CC[C@H]1O[C@@]2(O)C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(=O)c4ccccc4)[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C35H48O7/c1-20(36)11-14-29-21(2)31-34(5)28(19-35(31,39)42-29)26-13-12-24-17-25(40-22(3)37)15-16-33(24,4)27(26)18-30(34)41-32(38)23-9-7-6-8-10-23/h6-10,21,24-31,39H,11-19H2,1-5H3/t21-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34-,35+/m1/s1
InChIKeyPOHCYETZJGMEME-LNNMXPGDSA-N
MW580.76 g/mol
LogP6.12
Rot. Bonds6

About [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate

[(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate (PubChem CID 16744043) has the molecular formula C35H48O7 and a molecular weight of 580.76 g/mol. Its IUPAC name is [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate
PubChem CID16744043
Molecular FormulaC35H48O7
Molecular Weight580.76 g/mol
Exact Mass580.34
IUPAC Name[(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate
SMILESCC(=O)CC[C@H]1O[C@@]2(O)C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(=O)c4ccccc4)[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C35H48O7/c1-20(36)11-14-29-21(2)31-34(5)28(19-35(31,39)42-29)26-13-12-24-17-25(40-22(3)37)15-16-33(24,4)27(26)18-30(34)41-32(38)23-9-7-6-8-10-23/h6-10,21,24-31,39H,11-19H2,1-5H3/t21-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34-,35+/m1/s1
InChIKeyPOHCYETZJGMEME-LNNMXPGDSA-N
XLogP6.12
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate with MolForge

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Related Compounds

[(4S,7S,8R,9S,10R,13S,16S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate
CID 58825202
[(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate
CID 11410432
[(3S,5S,8R,9S,10S,12S,13S,14S,17S)-17-acetyl-12-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99571809
[(3R,5R,8S,9R,10S,12S,13R,14S,17S)-12-acetyloxy-17-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035017
[(3R,5R,8S,9R,10S,12S,13S,14S,17S)-12-acetyloxy-17-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035019
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
[12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 5112666
[(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate
CID 25192666
[7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 633534
[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2S)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565460
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565874
[(1R,2'S,4S,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-10-benzoyloxy-4-hydroxy-2',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,5'-oxolane]-2'-yl]methyl benzoate
CID 134934840

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate?
The IUPAC name of [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate (CID 16744043) is [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate.
What is the SMILES notation for [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate?
The canonical SMILES for [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate is CC(=O)CC[C@H]1O[C@@]2(O)C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(=O)c4ccccc4)[C@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate?
The InChIKey is POHCYETZJGMEME-LNNMXPGDSA-N. The full InChI is InChI=1S/C35H48O7/c1-20(36)11-14-29-21(2)31-34(5)28(19-35(31,39)42-29)26-13-12-24-17-25(40-22(3)37)15-16-33(24,4)27(26)18-30(34)41-32(38)23-9-7-6-8-10-23/h6-10,21,24-31,39H,11-19H2,1-5H3/t21-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34-,35+/m1/s1.
What are the key properties of [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate?
[(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate has a molecular weight of 580.76 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-16-acetyloxy-4-hydroxy-7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate is sourced from PubChem (CID 16744043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).