[(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

C36H50O5 — CID 11410432

IUPAC[(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
SMILESC=C(C)CC[C@H]1O[C@H]2C[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/C36H50O5/c1-21(2)12-15-30-22(3)33-31(40-30)19-29-27-14-13-25-18-26(39-23(4)37)16-17-35(25,5)28(27)20-32(36(29,33)6)41-34(38)24-10-8-7-9-11-24/h7-11,22,25-33H,1,12-20H2,2-6H3/t22-,25+,26+,27-,28+,29+,30-,31+,32-,33+,35+,36-/m1/s1
InChIKeyBKEPMILKKUBIHK-WMZHPIBOSA-N
MW562.79 g/mol
LogP7.78
Rot. Bonds6

About [(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

[(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 (PubChem CID 11410432) has the molecular formula C36H50O5 and a molecular weight of 562.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11410432
Molecular FormulaC36H50O5
Molecular Weight562.79 g/mol
Exact Mass562.37
IUPAC Name[(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
SMILESC=C(C)CC[C@H]1O[C@H]2C[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/C36H50O5/c1-21(2)12-15-30-22(3)33-31(40-30)19-29-27-14-13-25-18-26(39-23(4)37)16-17-35(25,5)28(27)20-32(36(29,33)6)41-34(38)24-10-8-7-9-11-24/h7-11,22,25-33H,1,12-20H2,2-6H3/t22-,25+,26+,27-,28+,29+,30-,31+,32-,33+,35+,36-/m1/s1
InChIKeyBKEPMILKKUBIHK-WMZHPIBOSA-N
XLogP7.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 22296688
[(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
[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,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
[(1R,3R)-4-acetyloxy-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-methyl-3-(2,2,2-trifluoroacetyl)oxybutyl] benzoate
CID 25192795
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053
[(1S,2S,4S,6R,7S,8S,9S,12R,13S,16S,18S)-6-[(3R)-4-(diacetylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 163070698
[(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
[(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
[(1R,4S,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-6-(3,4-dihydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-en-10-yl] benzoate
CID 15542439

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)CC[C@H]1O[C@H]2C[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-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate?
The InChIKey is BKEPMILKKUBIHK-WMZHPIBOSA-N. The full InChI is InChI=1S/C36H50O5/c1-21(2)12-15-30-22(3)33-31(40-30)19-29-27-14-13-25-18-26(39-23(4)37)16-17-35(25,5)28(27)20-32(36(29,33)6)41-34(38)24-10-8-7-9-11-24/h7-11,22,25-33H,1,12-20H2,2-6H3/t22-,25+,26+,27-,28+,29+,30-,31+,32-,33+,35+,36-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 562.79 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-yl] benzoate is sourced from PubChem (CID 11410432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).