[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate

C41H46ClN3O12 — CID 25193938

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-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]([C@@H](C)Cl)CN3C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C41H46ClN3O12/c1-21(42)30-19-45(40(50)32-17-26-16-27(12-13-31(26)43-32)51-15-14-44(6)7)33-18-34(28-10-8-9-11-29(28)36(30)33)56-41-39(55-25(5)49)38(54-24(4)48)37(53-23(3)47)35(57-41)20-52-22(2)46/h8-13,16-18,21,30,35,37-39,41,43H,14-15,19-20H2,1-7H3/t21-,30+,35-,37-,38+,39+,41+/m1/s1
InChIKeyZBOCOUKDJXEHDY-XRFALBMUSA-N
MW808.28 g/mol
LogP5.09
Rot. Bonds13

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 25193938) has the molecular formula C41H46ClN3O12 and a molecular weight of 808.28 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID25193938
Molecular FormulaC41H46ClN3O12
Molecular Weight808.28 g/mol
Exact Mass807.28
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-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]([C@@H](C)Cl)CN3C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C41H46ClN3O12/c1-21(42)30-19-45(40(50)32-17-26-16-27(12-13-31(26)43-32)51-15-14-44(6)7)33-18-34(28-10-8-9-11-29(28)36(30)33)56-41-39(55-25(5)49)38(54-24(4)48)37(53-23(3)47)35(57-41)20-52-22(2)46/h8-13,16-18,21,30,35,37-39,41,43H,14-15,19-20H2,1-7H3/t21-,30+,35-,37-,38+,39+,41+/m1/s1
InChIKeyZBOCOUKDJXEHDY-XRFALBMUSA-N
XLogP5.09
TPSA172.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.28
LogP ≤ 55.09
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,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate (CID 25193938) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-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]([C@@H](C)Cl)CN3C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is ZBOCOUKDJXEHDY-XRFALBMUSA-N. The full InChI is InChI=1S/C41H46ClN3O12/c1-21(42)30-19-45(40(50)32-17-26-16-27(12-13-31(26)43-32)51-15-14-44(6)7)33-18-34(28-10-8-9-11-29(28)36(30)33)56-41-39(55-25(5)49)38(54-24(4)48)37(53-23(3)47)35(57-41)20-52-22(2)46/h8-13,16-18,21,30,35,37-39,41,43H,14-15,19-20H2,1-7H3/t21-,30+,35-,37-,38+,39+,41+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 808.28 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S)-1-[(1R)-1-chloroethyl]-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 25193938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).