(5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C39H31NO7 — CID 46199384

IUPAC(5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc5c6ccccc6ccc5c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C39H31NO7/c1-43-33-13-21(14-34(44-2)38(33)41)35-27-16-31-32(47-19-46-31)17-28(27)37(29-18-45-39(42)36(29)35)40-30-15-26-22-8-4-3-7-20(22)11-12-24(26)23-9-5-6-10-25(23)30/h3-17,29,35-37,40-41H,18-19H2,1-2H3/t29-,35+,36-,37+/m0/s1
InChIKeyNBMBSFZTFGJMGR-GTPNLVIDSA-N
MW625.68 g/mol
LogP7.69
Rot. Bonds5

About (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 46199384) has the molecular formula C39H31NO7 and a molecular weight of 625.68 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID46199384
Molecular FormulaC39H31NO7
Molecular Weight625.68 g/mol
Exact Mass625.21
IUPAC Name(5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc5c6ccccc6ccc5c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C39H31NO7/c1-43-33-13-21(14-34(44-2)38(33)41)35-27-16-31-32(47-19-46-31)17-28(27)37(29-18-45-39(42)36(29)35)40-30-15-26-22-8-4-3-7-20(22)11-12-24(26)23-9-5-6-10-25(23)30/h3-17,29,35-37,40-41H,18-19H2,1-2H3/t29-,35+,36-,37+/m0/s1
InChIKeyNBMBSFZTFGJMGR-GTPNLVIDSA-N
XLogP7.69
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 46199384) is (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc5c6ccccc6ccc5c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is NBMBSFZTFGJMGR-GTPNLVIDSA-N. The full InChI is InChI=1S/C39H31NO7/c1-43-33-13-21(14-34(44-2)38(33)41)35-27-16-31-32(47-19-46-31)17-28(27)37(29-18-45-39(42)36(29)35)40-30-15-26-22-8-4-3-7-20(22)11-12-24(26)23-9-5-6-10-25(23)30/h3-17,29,35-37,40-41H,18-19H2,1-2H3/t29-,35+,36-,37+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 625.68 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-(chrysen-6-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 46199384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).