(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

C31H46O7SSi — CID 10919010

IUPAC(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
SMILESCC1(C)[C@@H]2C(=O)C(S(=O)(=O)c3ccccc3)C[C@@]1(O)[C@H]1OC[C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)C[C@H]2O[C@]314
InChIInChI=1S/C31H46O7SSi/c1-27(2,3)40(7,8)38-23-15-14-19-18-36-26-30(33)17-22(39(34,35)20-12-10-9-11-13-20)25(32)24(28(30,4)5)21-16-29(23,6)31(19,26)37-21/h9-13,19,21-24,26,33H,14-18H2,1-8H3/t19-,21-,22?,23+,24+,26-,29-,30-,31-/m1/s1
InChIKeyXRDCRWVUTBTYQN-XVXVYMAKSA-N
MW590.86 g/mol
LogP4.92
Rot. Bonds4

About (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

(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 (PubChem CID 10919010) has the molecular formula C31H46O7SSi and a molecular weight of 590.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10919010
Molecular FormulaC31H46O7SSi
Molecular Weight590.86 g/mol
Exact Mass590.27
IUPAC Name(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
SMILESCC1(C)[C@@H]2C(=O)C(S(=O)(=O)c3ccccc3)C[C@@]1(O)[C@H]1OC[C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)C[C@H]2O[C@]314
InChIInChI=1S/C31H46O7SSi/c1-27(2,3)40(7,8)38-23-15-14-19-18-36-26-30(33)17-22(39(34,35)20-12-10-9-11-13-20)25(32)24(28(30,4)5)21-16-29(23,6)31(19,26)37-21/h9-13,19,21-24,26,33H,14-18H2,1-8H3/t19-,21-,22?,23+,24+,26-,29-,30-,31-/m1/s1
InChIKeyXRDCRWVUTBTYQN-XVXVYMAKSA-N
XLogP4.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.86
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-6-(benzenesulfonyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,9-dihydroxy-7-methyl-3,10-dioxatricyclo[5.2.1.01,5]decan-4-one
CID 392688
3H-3a,6-Epoxyisobenzofuran-1(4H)-one, 3-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-4,5-dihydroxy-6-methyl-7-(phenylsulfonyl)-
CID 496548
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
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
(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
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,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 11061648
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@@H]2C(=O)C(S(=O)(=O)c3ccccc3)C[C@@]1(O)[C@H]1OC[C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)C[C@H]2O[C@]314.
What is the InChIKey of (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?
The InChIKey is XRDCRWVUTBTYQN-XVXVYMAKSA-N. The full InChI is InChI=1S/C31H46O7SSi/c1-27(2,3)40(7,8)38-23-15-14-19-18-36-26-30(33)17-22(39(34,35)20-12-10-9-11-13-20)25(32)24(28(30,4)5)21-16-29(23,6)31(19,26)37-21/h9-13,19,21-24,26,33H,14-18H2,1-8H3/t19-,21-,22?,23+,24+,26-,29-,30-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 590.86 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10919010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).