(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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 165384917) has the molecular formula C35H38INO7 and a molecular weight of 711.59 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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	165384917
Molecular Formula	C35H38INO7
Molecular Weight	711.59 g/mol
Exact Mass	711.17
IUPAC Name	(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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](c3cc(OCc4cccc(N)c4)ccc3I)O[C@]12C(=O)CO
InChI	InChI=1S/C35H38INO7/c1-33-11-10-22(39)13-20(33)6-8-24-26-15-30-35(29(41)17-38,34(26,2)16-28(40)31(24)33)44-32(43-30)25-14-23(7-9-27(25)36)42-18-19-4-3-5-21(37)12-19/h3-5,7,9-14,24,26,28,30-32,38,40H,6,8,15-18,37H2,1-2H3/t24-,26-,28-,30+,31+,32+,33-,34-,35+/m0/s1
InChIKey	RFVWGQUUKOKVGB-PDVGROQCSA-N
XLogP	5.06
TPSA	128.31 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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 165384917) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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](c3cc(OCc4cccc(N)c4)ccc3I)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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 RFVWGQUUKOKVGB-PDVGROQCSA-N. The full InChI is InChI=1S/C35H38INO7/c1-33-11-10-22(39)13-20(33)6-8-24-26-15-30-35(29(41)17-38,34(26,2)16-28(40)31(24)33)44-32(43-30)25-14-23(7-9-27(25)36)42-18-19-4-3-5-21(37)12-19/h3-5,7,9-14,24,26,28,30-32,38,40H,6,8,15-18,37H2,1-2H3/t24-,26-,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-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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 711.59 g/mol, XLogP of 5.06, 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-[5-[(3-aminophenyl)methoxy]-2-iodophenyl]-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 165384917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).