(1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one

C32H48O7SSi — CID 11028416

IUPAC(1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one
SMILESCO[C@]12OC[C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)C[C@@H](O[C@]314)[C@H]1C(=O)C(S(=O)(=O)c3ccccc3)C[C@@H]2C1(C)C
InChIInChI=1S/C32H48O7SSi/c1-28(2,3)41(8,9)39-25-16-15-20-19-37-32(36-7)24-17-23(40(34,35)21-13-11-10-12-14-21)27(33)26(29(24,4)5)22-18-30(25,6)31(20,32)38-22/h10-14,20,22-26H,15-19H2,1-9H3/t20-,22-,23?,24-,25+,26+,30-,31+,32-/m1/s1
InChIKeySSGHQMFHJVIYNN-KSPBVWDZSA-N
MW604.88 g/mol
LogP5.78
Rot. Bonds5

About (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one

(1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one (PubChem CID 11028416) has the molecular formula C32H48O7SSi and a molecular weight of 604.88 g/mol. Its IUPAC name is (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one.

Molecular Properties

Compound Name(1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one
PubChem CID11028416
Molecular FormulaC32H48O7SSi
Molecular Weight604.88 g/mol
Exact Mass604.29
IUPAC Name(1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one
SMILESCO[C@]12OC[C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)C[C@@H](O[C@]314)[C@H]1C(=O)C(S(=O)(=O)c3ccccc3)C[C@@H]2C1(C)C
InChIInChI=1S/C32H48O7SSi/c1-28(2,3)41(8,9)39-25-16-15-20-19-37-32(36-7)24-17-23(40(34,35)21-13-11-10-12-14-21)27(33)26(29(24,4)5)22-18-30(25,6)31(20,32)38-22/h10-14,20,22-26H,15-19H2,1-9H3/t20-,22-,23?,24-,25+,26+,30-,31+,32-/m1/s1
InChIKeySSGHQMFHJVIYNN-KSPBVWDZSA-N
XLogP5.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.88
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one with MolForge

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Related Compounds

methyl (1R,2R,4R,5R,8R,11S,12R,13S)-4-[2-(benzenesulfonyl)ethyl]-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,3,12-trimethyl-6,14-dioxatetracyclo[10.2.1.05,13.08,13]pentadecane-2-carboxylate
CID 10886748
(1S,2R,4S,5R,6S,9R,12R,13S)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one
CID 10919010
methyl (1R,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 10952730
methyl (1R,2S,4R,5R,8R,11S,12R,13S)-4-[2-(benzenesulfonyl)ethyl]-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,3,12-trimethyl-6,14-dioxatetracyclo[10.2.1.05,13.08,13]pentadecane-2-carboxylate
CID 10963264
methyl (1R,2S,4S,5R,8R,11S,12R,13S)-4-[2-(benzenesulfonyl)ethyl]-11-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3,12-trimethyl-6,14-dioxatetracyclo[10.2.1.05,13.08,13]pentadecane-2-carboxylate
CID 11028540
methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 11061615
methyl (1S,2S,4S,5R,8R,11S,12R,13S)-4-[2-(benzenesulfonyl)ethyl]-11-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3,12-trimethyl-6,14-dioxatetracyclo[10.2.1.05,13.08,13]pentadecane-2-carboxylate
CID 23229554

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one?
The IUPAC name of (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one (CID 11028416) is (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one.
What is the SMILES notation for (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one?
The canonical SMILES for (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one is CO[C@]12OC[C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)C[C@@H](O[C@]314)[C@H]1C(=O)C(S(=O)(=O)c3ccccc3)C[C@@H]2C1(C)C.
What is the InChIKey of (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one?
The InChIKey is SSGHQMFHJVIYNN-KSPBVWDZSA-N. The full InChI is InChI=1S/C32H48O7SSi/c1-28(2,3)41(8,9)39-25-16-15-20-19-37-32(36-7)24-17-23(40(34,35)21-13-11-10-12-14-21)27(33)26(29(24,4)5)22-18-30(25,6)31(20,32)38-22/h10-14,20,22-26H,15-19H2,1-9H3/t20-,22-,23?,24-,25+,26+,30-,31+,32-/m1/s1.
What are the key properties of (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one?
(1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one has a molecular weight of 604.88 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one is sourced from PubChem (CID 11028416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).