[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate

C45H46Cl2N2O13 — CID 137477498

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)CCCC(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C45H46Cl2N2O13/c1-23(50)57-22-37-42(58-24(2)51)43(59-25(3)52)44(60-26(4)53)45(62-37)61-36-17-34-41(32-13-8-6-11-30(32)36)28(19-47)21-49(34)39(56)15-9-14-38(55)48-20-27(18-46)40-31-12-7-5-10-29(31)35(54)16-33(40)48/h5-8,10-13,16-17,27-28,37,42-45,54H,9,14-15,18-22H2,1-4H3/t27-,28-,37-,42+,43+,44-,45-/m1/s1
InChIKeyNGLOLNPRZNBJKA-HPVWIFPZSA-N
MW893.77 g/mol
LogP6.37
Rot. Bonds13

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 137477498) has the molecular formula C45H46Cl2N2O13 and a molecular weight of 893.77 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID137477498
Molecular FormulaC45H46Cl2N2O13
Molecular Weight893.77 g/mol
Exact Mass892.24
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)CCCC(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C45H46Cl2N2O13/c1-23(50)57-22-37-42(58-24(2)51)43(59-25(3)52)44(60-26(4)53)45(62-37)61-36-17-34-41(32-13-8-6-11-30(32)36)28(19-47)21-49(34)39(56)15-9-14-38(55)48-20-27(18-46)40-31-12-7-5-10-29(31)35(54)16-33(40)48/h5-8,10-13,16-17,27-28,37,42-45,54H,9,14-15,18-22H2,1-4H3/t27-,28-,37-,42+,43+,44-,45-/m1/s1
InChIKeyNGLOLNPRZNBJKA-HPVWIFPZSA-N
XLogP6.37
TPSA184.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.77
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate
CID 167030775
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
CID 171802170
methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-ethyl-3-methylcyclobutanecarbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
CID 146247755
[(1S)-1-(chloromethyl)-3-[5-[(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]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite
CID 154977569
tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 162776578
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate
CID 123480356
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid
CID 178065828
[(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 164964332
3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide
CID 118254429
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate (CID 137477498) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)CCCC(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is NGLOLNPRZNBJKA-HPVWIFPZSA-N. The full InChI is InChI=1S/C45H46Cl2N2O13/c1-23(50)57-22-37-42(58-24(2)51)43(59-25(3)52)44(60-26(4)53)45(62-37)61-36-17-34-41(32-13-8-6-11-30(32)36)28(19-47)21-49(34)39(56)15-9-14-38(55)48-20-27(18-46)40-31-12-7-5-10-29(31)35(54)16-33(40)48/h5-8,10-13,16-17,27-28,37,42-45,54H,9,14-15,18-22H2,1-4H3/t27-,28-,37-,42+,43+,44-,45-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 893.77 g/mol, XLogP of 6.37, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 137477498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).