[(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C33H34N2O10 — CID 139494438

IUPAC[(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Cc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C33H34N2O10/c1-17-22(42-31-25(37)27(44-32(34)40)28(41-4)33(2,3)45-31)14-13-21-24(36)23(30(39)43-26(17)21)35-29(38)20-12-8-11-19(16-20)15-18-9-6-5-7-10-18/h5-14,16,25,27-28,31,36-37H,15H2,1-4H3,(H2,34,40)(H,35,38)/t25-,27+,28-,31-/m1/s1
InChIKeyWEUUMYMWWOJRNT-JDCTXFJWSA-N
MW618.64 g/mol
LogP4.00
Rot. Bonds8

About [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

[(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 139494438) has the molecular formula C33H34N2O10 and a molecular weight of 618.64 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
PubChem CID139494438
Molecular FormulaC33H34N2O10
Molecular Weight618.64 g/mol
Exact Mass618.22
IUPAC Name[(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Cc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C33H34N2O10/c1-17-22(42-31-25(37)27(44-32(34)40)28(41-4)33(2,3)45-31)14-13-21-24(36)23(30(39)43-26(17)21)35-29(38)20-12-8-11-19(16-20)15-18-9-6-5-7-10-18/h5-14,16,25,27-28,31,36-37H,15H2,1-4H3,(H2,34,40)(H,35,38)/t25-,27+,28-,31-/m1/s1
InChIKeyWEUUMYMWWOJRNT-JDCTXFJWSA-N
XLogP4.00
TPSA179.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.64
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The IUPAC name of [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 139494438) is [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.
What is the SMILES notation for [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The canonical SMILES for [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Cc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The InChIKey is WEUUMYMWWOJRNT-JDCTXFJWSA-N. The full InChI is InChI=1S/C33H34N2O10/c1-17-22(42-31-25(37)27(44-32(34)40)28(41-4)33(2,3)45-31)14-13-21-24(36)23(30(39)43-26(17)21)35-29(38)20-12-8-11-19(16-20)15-18-9-6-5-7-10-18/h5-14,16,25,27-28,31,36-37H,15H2,1-4H3,(H2,34,40)(H,35,38)/t25-,27+,28-,31-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
[(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 618.64 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-6-[3-[(3-benzylbenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 139494438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).