(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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 165384922) has the molecular formula C36H41NO7 and a molecular weight of 599.72 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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	165384922
Molecular Formula	C36H41NO7
Molecular Weight	599.72 g/mol
Exact Mass	599.29
IUPAC Name	(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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	Cc1cc(OCc2cccc(N)c2)cc([C@@H]2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)c1
InChI	InChI=1S/C36H41NO7/c1-20-11-22(14-26(12-20)42-19-21-5-4-6-24(37)13-21)33-43-31-16-28-27-8-7-23-15-25(39)9-10-34(23,2)32(27)29(40)17-35(28,3)36(31,44-33)30(41)18-38/h4-6,9-15,27-29,31-33,38,40H,7-8,16-19,37H2,1-3H3/t27-,28-,29-,31+,32+,33+,34-,35-,36+/m0/s1
InChIKey	MLAIVWJKNNEQEO-XGSVOVDSSA-N
XLogP	4.76
TPSA	128.31 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	4.76
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-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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 165384922) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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 Cc1cc(OCc2cccc(N)c2)cc([C@@H]2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)c1.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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 MLAIVWJKNNEQEO-XGSVOVDSSA-N. The full InChI is InChI=1S/C36H41NO7/c1-20-11-22(14-26(12-20)42-19-21-5-4-6-24(37)13-21)33-43-31-16-28-27-8-7-23-15-25(39)9-10-34(23,2)32(27)29(40)17-35(28,3)36(31,44-33)30(41)18-38/h4-6,9-15,27-29,31-33,38,40H,7-8,16-19,37H2,1-3H3/t27-,28-,29-,31+,32+,33+,34-,35-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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 599.72 g/mol, XLogP of 4.76, 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-[3-[(3-aminophenyl)methoxy]-5-methylphenyl]-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 165384922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).