(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C36H40O6S — CID 157484504

IUPAC(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCc1ccc(Sc2ccc([C@@]3(C)O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1
InChIInChI=1S/C36H40O6S/c1-21-5-10-25(11-6-21)43-26-12-7-22(8-13-26)35(4)41-31-18-28-27-14-9-23-17-24(38)15-16-33(23,2)32(27)29(39)19-34(28,3)36(31,42-35)30(40)20-37/h5-8,10-13,15-17,27-29,31-32,37,39H,9,14,18-20H2,1-4H3/t27-,28-,29-,31+,32+,33-,34-,35-,36+/m0/s1
InChIKeyBWNVZUUPXPUYRT-QOVVUJBNSA-N
MW600.78 g/mol
LogP5.92
Rot. Bonds5

About (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 157484504) has the molecular formula C36H40O6S and a molecular weight of 600.78 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID157484504
Molecular FormulaC36H40O6S
Molecular Weight600.78 g/mol
Exact Mass600.25
IUPAC Name(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCc1ccc(Sc2ccc([C@@]3(C)O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1
InChIInChI=1S/C36H40O6S/c1-21-5-10-25(11-6-21)43-26-12-7-22(8-13-26)35(4)41-31-18-28-27-14-9-23-17-24(38)15-16-33(23,2)32(27)29(39)19-34(28,3)36(31,42-35)30(40)20-37/h5-8,10-13,15-17,27-29,31-32,37,39H,9,14,18-20H2,1-4H3/t27-,28-,29-,31+,32+,33-,34-,35-,36+/m0/s1
InChIKeyBWNVZUUPXPUYRT-QOVVUJBNSA-N
XLogP5.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,2S,4S,6S,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 166024624
(1S,4R,6S,8S,9S,11S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134491995
(1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 167614460
(1R,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51892886
(1R,2S,4R,8S,9S,11S,12R,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 26604448
(1S,2S,4S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 12882258
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[4-[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]propanamide
CID 134491992
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165172400
butanal;(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 88830845
(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
(1S,2R,4R,6S,8S,9S,11S,12R,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 124519407
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydrochloride
CID 175383400

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 157484504) is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is Cc1ccc(Sc2ccc([C@@]3(C)O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1.
What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is BWNVZUUPXPUYRT-QOVVUJBNSA-N. The full InChI is InChI=1S/C36H40O6S/c1-21-5-10-25(11-6-21)43-26-12-7-22(8-13-26)35(4)41-31-18-28-27-14-9-23-17-24(38)15-16-33(23,2)32(27)29(39)19-34(28,3)36(31,42-35)30(40)20-37/h5-8,10-13,15-17,27-29,31-32,37,39H,9,14,18-20H2,1-4H3/t27-,28-,29-,31+,32+,33-,34-,35-,36+/m0/s1.
What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 600.78 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-[4-(4-methylphenyl)sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 157484504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).