(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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 (PubChem CID 134491864) has the molecular formula C35H39NO6S and a molecular weight of 601.77 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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.

Molecular Properties

Compound Name	(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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
PubChem CID	134491864
Molecular Formula	C35H39NO6S
Molecular Weight	601.77 g/mol
Exact Mass	601.25
IUPAC Name	(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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
SMILES	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CSc4cccc(N)c4)cc3)O[C@]12C(=O)CO
InChI	InChI=1S/C35H39NO6S/c1-33-13-12-24(38)14-22(33)10-11-26-27-16-30-35(29(40)18-37,34(27,2)17-28(39)31(26)33)42-32(41-30)21-8-6-20(7-9-21)19-43-25-5-3-4-23(36)15-25/h3-9,12-15,26-28,30-32,37,39H,10-11,16-19,36H2,1-2H3/t26-,27-,28-,30+,31+,32+,33-,34-,35+/m0/s1
InChIKey	OYHQTRCZCQLKPX-WWBNNTNKSA-N
XLogP	5.16
TPSA	119.08 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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?

The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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 134491864) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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.

What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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?

The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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 is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CSc4cccc(N)c4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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?

The InChIKey is OYHQTRCZCQLKPX-WWBNNTNKSA-N. The full InChI is InChI=1S/C35H39NO6S/c1-33-13-12-24(38)14-22(33)10-11-26-27-16-30-35(29(40)18-37,34(27,2)17-28(39)31(26)33)42-32(41-30)21-8-6-20(7-9-21)19-43-25-5-3-4-23(36)15-25/h3-9,12-15,26-28,30-32,37,39H,10-11,16-19,36H2,1-2H3/t26-,27-,28-,30+,31+,32+,33-,34-,35+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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?

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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 has a molecular weight of 601.77 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]phenyl]-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 is sourced from PubChem (CID 134491864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).