(4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid

C39H32Cl2N2O10S — CID 163971971

About (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid

(4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid (PubChem CID 163971971) has the molecular formula C39H32Cl2N2O10S and a molecular weight of 791.66 g/mol. Its IUPAC name is (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid
• PubChem CID: 163971971
• Molecular Formula: C39H32Cl2N2O10S
• Molecular Weight: 791.66 g/mol
• Exact Mass: 790.12
• IUPAC Name: (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid
• SMILES: O=C(O)C1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2ccc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)s2)[C@@H](O)[C@H]2C(O)C12O
• InChI: InChI=1S/C39H32Cl2N2O10S/c40-13-17-15-42(23-11-25(44)19-5-1-3-7-21(19)29(17)23)35(47)27-9-10-28(54-27)36(48)43-16-18(14-41)30-22-8-4-2-6-20(22)26(12-24(30)43)52-38-32(45)31-33(46)39(31,51)34(53-38)37(49)50/h1-12,17-18,31-34,38,44-46,51H,13-16H2,(H,49,50)/t17-,18-,31+,32+,33?,34?,38-,39?/m1/s1
• InChIKey: SQTNLHLFOLKICY-OJAFWTPRSA-N
• XLogP: 5.00
• TPSA: 177.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid?

The IUPAC name of (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid (CID 163971971) is (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid.

What is the SMILES notation for (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid?

The canonical SMILES for (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2ccc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)s2)[C@@H](O)[C@H]2C(O)C12O.

What is the InChIKey of (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid?

The InChIKey is SQTNLHLFOLKICY-OJAFWTPRSA-N. The full InChI is InChI=1S/C39H32Cl2N2O10S/c40-13-17-15-42(23-11-25(44)19-5-1-3-7-21(19)29(17)23)35(47)27-9-10-28(54-27)36(48)43-16-18(14-41)30-22-8-4-2-6-20(22)26(12-24(30)43)52-38-32(45)31-33(46)39(31,51)34(53-38)37(49)50/h1-12,17-18,31-34,38,44-46,51H,13-16H2,(H,49,50)/t17-,18-,31+,32+,33?,34?,38-,39?/m1/s1.

What are the key properties of (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid?

(4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid has a molecular weight of 791.66 g/mol, XLogP of 5.00, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R)-4-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-1,5,7-trihydroxy-3-oxabicyclo[4.1.0]heptane-2-carboxylic acid is sourced from PubChem (CID 163971971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).