2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C30H38N2O12 — CID 101427068

IUPAC2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN(OC)C1O[C@H](C(C)=O)[C@H](O)[C@H](O)[C@H]1O)CC2
InChIInChI=1S/C30H38N2O12/c1-14(33)27-25(37)24(36)26(38)30(44-27)32(43-6)13-22(35)31-18-9-7-15-11-21(40-3)28(41-4)29(42-5)23(15)16-8-10-20(39-2)19(34)12-17(16)18/h8,10-12,18,24-27,30,36-38H,7,9,13H2,1-6H3,(H,31,35)/t18-,24-,25+,26+,27+,30?/m0/s1
InChIKeyGWDQZPJYQANFEV-DDJLWZGYSA-N
MW618.64 g/mol
LogP0.11
Rot. Bonds10

About 2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 101427068) has the molecular formula C30H38N2O12 and a molecular weight of 618.64 g/mol. Its IUPAC name is 2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound Name2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID101427068
Molecular FormulaC30H38N2O12
Molecular Weight618.64 g/mol
Exact Mass618.24
IUPAC Name2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN(OC)C1O[C@H](C(C)=O)[C@H](O)[C@H](O)[C@H]1O)CC2
InChIInChI=1S/C30H38N2O12/c1-14(33)27-25(37)24(36)26(38)30(44-27)32(43-6)13-22(35)31-18-9-7-15-11-21(40-3)28(41-4)29(42-5)23(15)16-8-10-20(39-2)19(34)12-17(16)18/h8,10-12,18,24-27,30,36-38H,7,9,13H2,1-6H3,(H,31,35)/t18-,24-,25+,26+,27+,30?/m0/s1
InChIKeyGWDQZPJYQANFEV-DDJLWZGYSA-N
XLogP0.11
TPSA182.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of 2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 101427068) is 2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for 2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for 2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN(OC)C1O[C@H](C(C)=O)[C@H](O)[C@H](O)[C@H]1O)CC2.
What is the InChIKey of 2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is GWDQZPJYQANFEV-DDJLWZGYSA-N. The full InChI is InChI=1S/C30H38N2O12/c1-14(33)27-25(37)24(36)26(38)30(44-27)32(43-6)13-22(35)31-18-9-7-15-11-21(40-3)28(41-4)29(42-5)23(15)16-8-10-20(39-2)19(34)12-17(16)18/h8,10-12,18,24-27,30,36-38H,7,9,13H2,1-6H3,(H,31,35)/t18-,24-,25+,26+,27+,30?/m0/s1.
What are the key properties of 2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 618.64 g/mol, XLogP of 0.11, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S,5R,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 101427068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).