[4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate

C36H32N2O10 — CID 50994575

IUPAC[4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5ccc(OC(C)=O)cc5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C36H32N2O10/c1-18(39)48-23-10-4-19(5-11-23)35(41)38-22-8-6-21(7-9-22)37-33-25-15-28-27(46-17-47-28)14-24(25)31(32-26(33)16-45-36(32)42)20-12-29(43-2)34(40)30(13-20)44-3/h4-15,26,31-33,37,40H,16-17H2,1-3H3,(H,38,41)/t26-,31+,32-,33+/m0/s1
InChIKeyBVDKUVVYVAMICT-NEVPTIFISA-N
MW652.66 g/mol
LogP5.40
Rot. Bonds8

About [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate

[4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 50994575) has the molecular formula C36H32N2O10 and a molecular weight of 652.66 g/mol. Its IUPAC name is [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate
PubChem CID50994575
Molecular FormulaC36H32N2O10
Molecular Weight652.66 g/mol
Exact Mass652.21
IUPAC Name[4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5ccc(OC(C)=O)cc5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C36H32N2O10/c1-18(39)48-23-10-4-19(5-11-23)35(41)38-22-8-6-21(7-9-22)37-33-25-15-28-27(46-17-47-28)14-24(25)31(32-26(33)16-45-36(32)42)20-12-29(43-2)34(40)30(13-20)44-3/h4-15,26,31-33,37,40H,16-17H2,1-3H3,(H,38,41)/t26-,31+,32-,33+/m0/s1
InChIKeyBVDKUVVYVAMICT-NEVPTIFISA-N
XLogP5.40
TPSA150.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

GL-331
CID 148091
(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile
CID 468865
(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzoic acid, ethyl ester
CID 468866
(3aS-(3aalpha,4beta,9alpha,9abeta))-3a,4,9,9a-Tetrahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4-((4-nitrophenyl)amino)naphtho(2,3-c)furan-1(3H)-one
CID 468867
(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((4-fluorophenyl)amino)-3a,4,9,9a-tetrahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
CID 468874
(5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 46199226
(5S,5aS,8aR,9R)-5-(9H-fluoren-1-ylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 46199382
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 46199383
(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
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 51032529
N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-4-methoxybenzamide
CID 51032662
N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]-3-(2-nitrophenyl)propanamide
CID 51032791

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate (CID 50994575) is [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5ccc(OC(C)=O)cc5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is BVDKUVVYVAMICT-NEVPTIFISA-N. The full InChI is InChI=1S/C36H32N2O10/c1-18(39)48-23-10-4-19(5-11-23)35(41)38-22-8-6-21(7-9-22)37-33-25-15-28-27(46-17-47-28)14-24(25)31(32-26(33)16-45-36(32)42)20-12-29(43-2)34(40)30(13-20)44-3/h4-15,26,31-33,37,40H,16-17H2,1-3H3,(H,38,41)/t26-,31+,32-,33+/m0/s1.
What are the key properties of [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate?
[4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 652.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 50994575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).