[(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate

C47H66O8Si — CID 10876486

IUPAC[(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@@]2(C)[C@H]3C[C@@H]3OC([C@@H](C[C@@](C)(O)CO)O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)=C(C)[C@@H]32)C1
InChIInChI=1S/C47H66O8Si/c1-29-42-39(25-38-36-21-20-32-24-33(52-30(2)49)22-23-46(32,8)37(36)26-41(47(38,42)9)53-31(3)50)54-43(29)40(27-45(7,51)28-48)55-56(44(4,5)6,34-16-12-10-13-17-34)35-18-14-11-15-19-35/h10-19,32-33,36-42,48,51H,20-28H2,1-9H3/t32-,33-,36+,37-,38-,39-,40+,41+,42-,45+,46-,47+/m0/s1
InChIKeyPWYVKKWSCMEMFC-PWQWIXFBSA-N
MW787.12 g/mol
LogP7.48
Rot. Bonds10

About [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate

[(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate (PubChem CID 10876486) has the molecular formula C47H66O8Si and a molecular weight of 787.12 g/mol. Its IUPAC name is [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate
PubChem CID10876486
Molecular FormulaC47H66O8Si
Molecular Weight787.12 g/mol
Exact Mass786.45
IUPAC Name[(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@@]2(C)[C@H]3C[C@@H]3OC([C@@H](C[C@@](C)(O)CO)O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)=C(C)[C@@H]32)C1
InChIInChI=1S/C47H66O8Si/c1-29-42-39(25-38-36-21-20-32-24-33(52-30(2)49)22-23-46(32,8)37(36)26-41(47(38,42)9)53-31(3)50)54-43(29)40(27-45(7,51)28-48)55-56(44(4,5)6,34-16-12-10-13-17-34)35-18-14-11-15-19-35/h10-19,32-33,36-42,48,51H,20-28H2,1-9H3/t32-,33-,36+,37-,38-,39-,40+,41+,42-,45+,46-,47+/m0/s1
InChIKeyPWYVKKWSCMEMFC-PWQWIXFBSA-N
XLogP7.48
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.12
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpentan-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 57373472
[(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
[(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)-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
[(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
[(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
[(3R,5R,8R,9S,10S,12S,13S,14S)-12-acetyloxy-17-(1-hydroxyethyl)-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 10387436
[(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 125030385
[(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
[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868030

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate?
The IUPAC name of [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate (CID 10876486) is [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate?
The canonical SMILES for [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@@]2(C)[C@H]3C[C@@H]3OC([C@@H](C[C@@](C)(O)CO)O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)=C(C)[C@@H]32)C1.
What is the InChIKey of [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate?
The InChIKey is PWYVKKWSCMEMFC-PWQWIXFBSA-N. The full InChI is InChI=1S/C47H66O8Si/c1-29-42-39(25-38-36-21-20-32-24-33(52-30(2)49)22-23-46(32,8)37(36)26-41(47(38,42)9)53-31(3)50)54-43(29)40(27-45(7,51)28-48)55-56(44(4,5)6,34-16-12-10-13-17-34)35-18-14-11-15-19-35/h10-19,32-33,36-42,48,51H,20-28H2,1-9H3/t32-,33-,36+,37-,38-,39-,40+,41+,42-,45+,46-,47+/m0/s1.
What are the key properties of [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate?
[(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate has a molecular weight of 787.12 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,8S,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl] acetate is sourced from PubChem (CID 10876486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).