methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate

C33H62O9Si4 — CID 10509043

IUPACmethyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
SMILESCOC(=O)[C@]12OC[C@]34[C@H](OC(=O)C[C@@H]13)[C@H](O[Si](C)(C)C)[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C)CC[C@]1(C)[C@H]4[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C
InChIInChI=1S/C33H62O9Si4/c1-20-21(39-43(4,5)6)16-17-31(2)24(20)25(40-44(7,8)9)28-32-19-37-33(30(35)36-3,22(32)18-23(34)38-28)29(42-46(13,14)15)26(27(31)32)41-45(10,11)12/h20-22,24-29H,16-19H2,1-15H3/t20-,21+,22-,24-,25-,26-,27-,28-,29+,31+,32+,33+/m1/s1
InChIKeyPIJBETALJLKJAJ-UQPKPHKGSA-N
MW715.19 g/mol
LogP6.42
Rot. Bonds9

About methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate

methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate (PubChem CID 10509043) has the molecular formula C33H62O9Si4 and a molecular weight of 715.19 g/mol. Its IUPAC name is methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
PubChem CID10509043
Molecular FormulaC33H62O9Si4
Molecular Weight715.19 g/mol
Exact Mass714.35
IUPAC Namemethyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
SMILESCOC(=O)[C@]12OC[C@]34[C@H](OC(=O)C[C@@H]13)[C@H](O[Si](C)(C)C)[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C)CC[C@]1(C)[C@H]4[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C
InChIInChI=1S/C33H62O9Si4/c1-20-21(39-43(4,5)6)16-17-31(2)24(20)25(40-44(7,8)9)28-32-19-37-33(30(35)36-3,22(32)18-23(34)38-28)29(42-46(13,14)15)26(27(31)32)41-45(10,11)12/h20-22,24-29H,16-19H2,1-15H3/t20-,21+,22-,24-,25-,26-,27-,28-,29+,31+,32+,33+/m1/s1
InChIKeyPIJBETALJLKJAJ-UQPKPHKGSA-N
XLogP6.42
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.19
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
CID 11802385
methyl (1R,2R,3S,4S,5S,6S,9S,10R,11R,12S,13S,16R)-2,3,6-trihydroxy-11,12-bis(methoxymethoxy)-16-(2-methoxy-2-oxoethyl)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-13-carboxylate
CID 10816393
methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
CID 91524532
methyl (8S,9S,10R,11S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 24866418
methyl 6-hept-1-enyl-2-oxo-4-trimethylsilyloxybicyclo[3.1.0]hexane-1-carboxylate
CID 70586981
dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
CID 101373749
dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate
CID 101373754
methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate
CID 122385039
methyl (1R,2R,6R,8S,9R,13S,14R,15R,16S,17S)-15,16-bis[(2,2-dichloroacetyl)oxy]-4-hydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
CID 10461476
trimethyl-[[(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
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[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15408817
dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate
CID 102230203

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?
The IUPAC name of methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate (CID 10509043) is methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate.
What is the SMILES notation for methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?
The canonical SMILES for methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate is COC(=O)[C@]12OC[C@]34[C@H](OC(=O)C[C@@H]13)[C@H](O[Si](C)(C)C)[C@H]1[C@H](C)[C@@H](O[Si](C)(C)C)CC[C@]1(C)[C@H]4[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C.
What is the InChIKey of methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?
The InChIKey is PIJBETALJLKJAJ-UQPKPHKGSA-N. The full InChI is InChI=1S/C33H62O9Si4/c1-20-21(39-43(4,5)6)16-17-31(2)24(20)25(40-44(7,8)9)28-32-19-37-33(30(35)36-3,22(32)18-23(34)38-28)29(42-46(13,14)15)26(27(31)32)41-45(10,11)12/h20-22,24-29H,16-19H2,1-15H3/t20-,21+,22-,24-,25-,26-,27-,28-,29+,31+,32+,33+/m1/s1.
What are the key properties of methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?
methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate has a molecular weight of 715.19 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6S,7R,8S,9S,10S,13S,14R,15R,16S,17S)-9,13-dimethyl-4-oxo-7,10,15,16-tetrakis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate is sourced from PubChem (CID 10509043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).