[1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium

About [1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium

[1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium (PubChem CID 165145233) has the molecular formula C39H41NO6Os-2 and a molecular weight of 809.99 g/mol. Its IUPAC name is [1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium.

Molecular Properties

Compound Name	[1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium
PubChem CID	165145233
Molecular Formula	C39H41NO6Os-2
Molecular Weight	809.99 g/mol
Exact Mass	811.26
IUPAC Name	[1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium
SMILES	[H]/[C-]=C/C=[C-]/c1ccc(OCc2cccc(N)c2)cc1[C@H]1O[C@@H]2CC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=[Os])CO)O1
InChI	InChI=1S/C39H41NO6.Os/c1-4-5-8-25-10-12-29(44-23-24-7-6-9-27(40)18-24)20-31(25)36-45-34-21-32-30-13-11-26-19-28(42)14-15-37(26,2)35(30)33(43)22-38(32,3)39(34,46-36)16-17-41;/h1,4-7,9-10,12,14-15,18-20,30,32-36,41,43H,11,13,17,21-23,40H2,2-3H3;/q-2;/t30-,32?,33?,34+,35?,36-,37-,38-,39+;/m0./s1
InChIKey	PFRAWYGDUKFBJS-XWMNRYILSA-N
XLogP	5.30
TPSA	111.24 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium?

The IUPAC name of [1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium (CID 165145233) is [1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium.

What is the SMILES notation for [1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium?

The canonical SMILES for [1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium is [H]/[C-]=C/C=[C-]/c1ccc(OCc2cccc(N)c2)cc1[C@H]1O[C@@H]2CC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=[Os])CO)O1.

What is the InChIKey of [1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium?

The InChIKey is PFRAWYGDUKFBJS-XWMNRYILSA-N. The full InChI is InChI=1S/C39H41NO6.Os/c1-4-5-8-25-10-12-29(44-23-24-7-6-9-27(40)18-24)20-31(25)36-45-34-21-32-30-13-11-26-19-28(42)14-15-37(26,2)35(30)33(43)22-38(32,3)39(34,46-36)16-17-41;/h1,4-7,9-10,12,14-15,18-20,30,32-36,41,43H,11,13,17,21-23,40H2,2-3H3;/q-2;/t30-,32?,33?,34+,35?,36-,37-,38-,39+;/m0./s1.

What are the key properties of [1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium?

[1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium has a molecular weight of 809.99 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S,4R,6S,8S,9S,11S,13R)-6-[5-[(3-aminophenyl)methoxy]-2-buta-1,3-dienylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethylidene]osmium is sourced from PubChem (CID 165145233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).