[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate

C34H41NO13S — CID 97298443

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)CC2
InChIInChI=1S/C34H41NO13S/c1-16(36)44-15-26-30(45-17(2)37)32(46-18(3)38)33(47-19(4)39)34(48-26)35-23-11-9-20-13-25(41-5)29(42-6)31(43-7)28(20)21-10-12-27(49-8)24(40)14-22(21)23/h10,12-14,23,26,30,32-35H,9,11,15H2,1-8H3/t23-,26-,30-,32+,33+,34-/m1/s1
InChIKeyDINYYSXLAGRWQI-MTGHEJBRSA-N
MW703.76 g/mol
LogP3.12
Rot. Bonds11

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate (PubChem CID 97298443) has the molecular formula C34H41NO13S and a molecular weight of 703.76 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate
PubChem CID97298443
Molecular FormulaC34H41NO13S
Molecular Weight703.76 g/mol
Exact Mass703.23
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)CC2
InChIInChI=1S/C34H41NO13S/c1-16(36)44-15-26-30(45-17(2)37)32(46-18(3)38)33(47-19(4)39)34(48-26)35-23-11-9-20-13-25(41-5)29(42-6)31(43-7)28(20)21-10-12-27(49-8)24(40)14-22(21)23/h10,12-14,23,26,30,32-35H,9,11,15H2,1-8H3/t23-,26-,30-,32+,33+,34-/m1/s1
InChIKeyDINYYSXLAGRWQI-MTGHEJBRSA-N
XLogP3.12
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 97298439
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058
ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
CID 158337737
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-[(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamoylamino]propanamide
CID 138550789
(7S)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 122197299
N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide
CID 91076089
[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-chloroacetate
CID 10254554
3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 10745587
3-(sulfanylmethyl)-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 58938174
(2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide
CID 10555557
(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate
CID 88993074

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate (CID 97298443) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)CC2.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate?
The InChIKey is DINYYSXLAGRWQI-MTGHEJBRSA-N. The full InChI is InChI=1S/C34H41NO13S/c1-16(36)44-15-26-30(45-17(2)37)32(46-18(3)38)33(47-19(4)39)34(48-26)35-23-11-9-20-13-25(41-5)29(42-6)31(43-7)28(20)21-10-12-27(49-8)24(40)14-22(21)23/h10,12-14,23,26,30,32-35H,9,11,15H2,1-8H3/t23-,26-,30-,32+,33+,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate has a molecular weight of 703.76 g/mol, XLogP of 3.12, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 97298443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).