(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 134491816) has the molecular formula C36H39NO6 and a molecular weight of 581.71 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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	134491816
Molecular Formula	C36H39NO6
Molecular Weight	581.71 g/mol
Exact Mass	581.28
IUPAC Name	(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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(/C=C/c4cccc(N)c4)cc3)O[C@]12C(=O)CO
InChI	InChI=1S/C36H39NO6/c1-34-15-14-26(39)17-24(34)12-13-27-28-18-31-36(30(41)20-38,35(28,2)19-29(40)32(27)34)43-33(42-31)23-10-8-21(9-11-23)6-7-22-4-3-5-25(37)16-22/h3-11,14-17,27-29,31-33,38,40H,12-13,18-20,37H2,1-2H3/b7-6+/t27-,28-,29-,31+,32+,33-,34-,35-,36+/m0/s1
InChIKey	HFBCSSSFNGOKGQ-AGNYGXEZSA-N
XLogP	5.04
TPSA	119.08 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 134491816) is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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(/C=C/c4cccc(N)c4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 HFBCSSSFNGOKGQ-AGNYGXEZSA-N. The full InChI is InChI=1S/C36H39NO6/c1-34-15-14-26(39)17-24(34)12-13-27-28-18-31-36(30(41)20-38,35(28,2)19-29(40)32(27)34)43-33(42-31)23-10-8-21(9-11-23)6-7-22-4-3-5-25(37)16-22/h3-11,14-17,27-29,31-33,38,40H,12-13,18-20,37H2,1-2H3/b7-6+/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)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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,6S,8S,9S,11S,12S,13R)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 581.71 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 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)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]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 134491816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).