methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate

C43H41ClN2O9 — CID 139435162

IUPACmethyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2cc3c(c4ccccc24)[C@H](C)CN3C(=O)C23CC4(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)CC42C3)O1
InChIInChI=1S/C43H41ClN2O9/c1-22-17-45(31-15-33(27-9-5-7-11-29(27)36(22)31)54-35-13-25(53-23(2)47)12-34(55-35)38(49)52-3)39(50)41-19-42(21-43(41,42)20-41)40(51)46-18-24(16-44)37-28-10-6-4-8-26(28)32(48)14-30(37)46/h4-11,14-15,22,24-25,34-35,48H,12-13,16-21H2,1-3H3/t22-,24-,25+,34+,35-,41?,42?,43?/m1/s1
InChIKeyGODLSLDBVKODSR-DMGUGCPESA-N
MW765.26 g/mol
LogP6.68
Rot. Bonds7

About methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate

methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate (PubChem CID 139435162) has the molecular formula C43H41ClN2O9 and a molecular weight of 765.26 g/mol. Its IUPAC name is methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
PubChem CID139435162
Molecular FormulaC43H41ClN2O9
Molecular Weight765.26 g/mol
Exact Mass764.25
IUPAC Namemethyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2cc3c(c4ccccc24)[C@H](C)CN3C(=O)C23CC4(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)CC42C3)O1
InChIInChI=1S/C43H41ClN2O9/c1-22-17-45(31-15-33(27-9-5-7-11-29(27)36(22)31)54-35-13-25(53-23(2)47)12-34(55-35)38(49)52-3)39(50)41-19-42(21-43(41,42)20-41)40(51)46-18-24(16-44)37-28-10-6-4-8-26(28)32(48)14-30(37)46/h4-11,14-15,22,24-25,34-35,48H,12-13,16-21H2,1-3H3/t22-,24-,25+,34+,35-,41?,42?,43?/m1/s1
InChIKeyGODLSLDBVKODSR-DMGUGCPESA-N
XLogP6.68
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate (CID 139435162) is methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2cc3c(c4ccccc24)[C@H](C)CN3C(=O)C23CC4(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)CC42C3)O1.
What is the InChIKey of methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The InChIKey is GODLSLDBVKODSR-DMGUGCPESA-N. The full InChI is InChI=1S/C43H41ClN2O9/c1-22-17-45(31-15-33(27-9-5-7-11-29(27)36(22)31)54-35-13-25(53-23(2)47)12-34(55-35)38(49)52-3)39(50)41-19-42(21-43(41,42)20-41)40(51)46-18-24(16-44)37-28-10-6-4-8-26(28)32(48)14-30(37)46/h4-11,14-15,22,24-25,34-35,48H,12-13,16-21H2,1-3H3/t22-,24-,25+,34+,35-,41?,42?,43?/m1/s1.
What are the key properties of methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate has a molecular weight of 765.26 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,6S)-4-acetyloxy-6-[[(1S)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 139435162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).