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

C32H31IN2O10 — CID 155480933

IUPAC[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-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)c4ccc(I)c(-c5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H31IN2O10/c1-15-21(42-30-24(37)26(44-31(34)40)27(41-4)32(2,3)45-30)13-11-18-23(36)22(29(39)43-25(15)18)35-28(38)17-10-12-20(33)19(14-17)16-8-6-5-7-9-16/h5-14,24,26-27,30,36-37H,1-4H3,(H2,34,40)(H,35,38)/t24-,26+,27-,30-/m1/s1
InChIKeyXSDKTLWTISMHRY-PDYFWAJUSA-N
MW730.51 g/mol
LogP4.68
Rot. Bonds7

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

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 155480933) has the molecular formula C32H31IN2O10 and a molecular weight of 730.51 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
PubChem CID155480933
Molecular FormulaC32H31IN2O10
Molecular Weight730.51 g/mol
Exact Mass730.10
IUPAC Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-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)c4ccc(I)c(-c5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H31IN2O10/c1-15-21(42-30-24(37)26(44-31(34)40)27(41-4)32(2,3)45-30)13-11-18-23(36)22(29(39)43-25(15)18)35-28(38)17-10-12-20(33)19(14-17)16-8-6-5-7-9-16/h5-14,24,26-27,30,36-37H,1-4H3,(H2,34,40)(H,35,38)/t24-,26+,27-,30-/m1/s1
InChIKeyXSDKTLWTISMHRY-PDYFWAJUSA-N
XLogP4.68
TPSA179.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.51
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-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)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 155480933) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.
What is the SMILES notation for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-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)c4ccc(I)c(-c5ccccc5)c4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The InChIKey is XSDKTLWTISMHRY-PDYFWAJUSA-N. The full InChI is InChI=1S/C32H31IN2O10/c1-15-21(42-30-24(37)26(44-31(34)40)27(41-4)32(2,3)45-30)13-11-18-23(36)22(29(39)43-25(15)18)35-28(38)17-10-12-20(33)19(14-17)16-8-6-5-7-9-16/h5-14,24,26-27,30,36-37H,1-4H3,(H2,34,40)(H,35,38)/t24-,26+,27-,30-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 730.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[(4-iodo-3-phenylbenzoyl)amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 155480933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).