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

C34H46N2O12 — CID 24988903

IUPAC2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-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)[C@H]1CC[C@@H](C3C[C@@H](O)[C@@H](O)C(CO)O3)CO1)CC2
InChIInChI=1S/C34H46N2O12/c1-42-25-10-8-20-21(13-23(25)38)22(9-6-18-12-27(43-2)33(44-3)34(45-4)31(18)20)35-29(40)15-36(46-5)30-11-7-19(17-47-30)26-14-24(39)32(41)28(16-37)48-26/h8,10,12-13,19,22,24,26,28,30,32,37,39,41H,6-7,9,11,14-17H2,1-5H3,(H,35,40)/t19-,22+,24-,26?,28?,30-,32-/m1/s1
InChIKeyRSDDICCRYNQBGR-VURGLIMASA-N
MW674.74 g/mol
LogP1.34
Rot. Bonds11

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

2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 24988903) has the molecular formula C34H46N2O12 and a molecular weight of 674.74 g/mol. Its IUPAC name is 2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-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-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID24988903
Molecular FormulaC34H46N2O12
Molecular Weight674.74 g/mol
Exact Mass674.31
IUPAC Name2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-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)[C@H]1CC[C@@H](C3C[C@@H](O)[C@@H](O)C(CO)O3)CO1)CC2
InChIInChI=1S/C34H46N2O12/c1-42-25-10-8-20-21(13-23(25)38)22(9-6-18-12-27(43-2)33(44-3)34(45-4)31(18)20)35-29(40)15-36(46-5)30-11-7-19(17-47-30)26-14-24(39)32(41)28(16-37)48-26/h8,10,12-13,19,22,24,26,28,30,32,37,39,41H,6-7,9,11,14-17H2,1-5H3,(H,35,40)/t19-,22+,24-,26?,28?,30-,32-/m1/s1
InChIKeyRSDDICCRYNQBGR-VURGLIMASA-N
XLogP1.34
TPSA174.71 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

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Related Compounds

2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 101427066
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
CID 71660263
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
2-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 71458805
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
(2S,3S,4S,5R,6S)-6-[[(7S)-7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71315384
[2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate
CID 162892290
2-chloro-N-(2-chloroethyl)-N-methylethanamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 89284469
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-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-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 24988903) is 2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-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-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-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-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-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)[C@H]1CC[C@@H](C3C[C@@H](O)[C@@H](O)C(CO)O3)CO1)CC2.
What is the InChIKey of 2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-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 RSDDICCRYNQBGR-VURGLIMASA-N. The full InChI is InChI=1S/C34H46N2O12/c1-42-25-10-8-20-21(13-23(25)38)22(9-6-18-12-27(43-2)33(44-3)34(45-4)31(18)20)35-29(40)15-36(46-5)30-11-7-19(17-47-30)26-14-24(39)32(41)28(16-37)48-26/h8,10,12-13,19,22,24,26,28,30,32,37,39,41H,6-7,9,11,14-17H2,1-5H3,(H,35,40)/t19-,22+,24-,26?,28?,30-,32-/m1/s1.
What are the key properties of 2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-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 674.74 g/mol, XLogP of 1.34, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5R)-5-[(4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-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 24988903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).