(E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one

C55H61ClN2O15 — CID 164977676

About (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one

(E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one (PubChem CID 164977676) has the molecular formula C55H61ClN2O15 and a molecular weight of 1025.54 g/mol. Its IUPAC name is (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
• PubChem CID: 164977676
• Molecular Formula: C55H61ClN2O15
• Molecular Weight: 1025.54 g/mol
• Exact Mass: 1024.38
• IUPAC Name: (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
• SMILES: CC[C@@H]1CN(C(=O)/C=C/c2ccc(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc43)cc2OC(C)(C)C)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc3c21
• InChI: InChI=1S/C55H61ClN2O15/c1-5-29-24-57(36-21-39(32-10-6-8-12-34(32)45(29)36)69-53-51(67)49(65)47(63)41(26-59)71-53)44(62)19-17-30-16-14-28(20-38(30)73-55(2,3)4)15-18-43(61)58-25-31(23-56)46-35-13-9-7-11-33(35)40(22-37(46)58)70-54-52(68)50(66)48(64)42(27-60)72-54/h6-22,29,31,41-42,47-54,59-60,63-68H,5,23-27H2,1-4H3/b18-15+,19-17+/t29-,31-,41-,42-,47+,48+,49+,50+,51-,52-,53-,54-/m1/s1
• InChIKey: MDAOBRVRXBGNRM-WKXUKPBYSA-N
• XLogP: 4.46
• TPSA: 248.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one (CID 164977676) is (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one is CC[C@@H]1CN(C(=O)/C=C/c2ccc(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc43)cc2OC(C)(C)C)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc3c21.

What is the InChIKey of (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

The InChIKey is MDAOBRVRXBGNRM-WKXUKPBYSA-N. The full InChI is InChI=1S/C55H61ClN2O15/c1-5-29-24-57(36-21-39(32-10-6-8-12-34(32)45(29)36)69-53-51(67)49(65)47(63)41(26-59)71-53)44(62)19-17-30-16-14-28(20-38(30)73-55(2,3)4)15-18-43(61)58-25-31(23-56)46-35-13-9-7-11-33(35)40(22-37(46)58)70-54-52(68)50(66)48(64)42(27-60)72-54/h6-22,29,31,41-42,47-54,59-60,63-68H,5,23-27H2,1-4H3/b18-15+,19-17+/t29-,31-,41-,42-,47+,48+,49+,50+,51-,52-,53-,54-/m1/s1.

What are the key properties of (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

(E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one has a molecular weight of 1025.54 g/mol, XLogP of 4.46, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 164977676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).