[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate

C32H43N3O8 — CID 90720504

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)NCCc2ccc(NC(=O)[C@H](C)n3c(O)ccc3O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C32H43N3O8/c1-19(2)6-11-24-31(4,43-24)28-27(40-5)23(14-16-32(28)18-41-32)42-30(39)33-17-15-21-7-9-22(10-8-21)34-29(38)20(3)35-25(36)12-13-26(35)37/h6-10,12-13,20,23-24,27-28,36-37H,11,14-18H2,1-5H3,(H,33,39)(H,34,38)/t20-,23+,24+,27+,28+,31-,32-/m0/s1
InChIKeyJFEQBFQWCLCLIB-KXHZKCRMSA-N
MW597.71 g/mol
LogP4.44
Rot. Bonds11

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate (PubChem CID 90720504) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate
PubChem CID90720504
Molecular FormulaC32H43N3O8
Molecular Weight597.71 g/mol
Exact Mass597.31
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)NCCc2ccc(NC(=O)[C@H](C)n3c(O)ccc3O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C32H43N3O8/c1-19(2)6-11-24-31(4,43-24)28-27(40-5)23(14-16-32(28)18-41-32)42-30(39)33-17-15-21-7-9-22(10-8-21)34-29(38)20(3)35-25(36)12-13-26(35)37/h6-10,12-13,20,23-24,27-28,36-37H,11,14-18H2,1-5H3,(H,33,39)(H,34,38)/t20-,23+,24+,27+,28+,31-,32-/m0/s1
InChIKeyJFEQBFQWCLCLIB-KXHZKCRMSA-N
XLogP4.44
TPSA147.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate (CID 90720504) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate is CO[C@@H]1[C@H](OC(=O)NCCc2ccc(NC(=O)[C@H](C)n3c(O)ccc3O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate?
The InChIKey is JFEQBFQWCLCLIB-KXHZKCRMSA-N. The full InChI is InChI=1S/C32H43N3O8/c1-19(2)6-11-24-31(4,43-24)28-27(40-5)23(14-16-32(28)18-41-32)42-30(39)33-17-15-21-7-9-22(10-8-21)34-29(38)20(3)35-25(36)12-13-26(35)37/h6-10,12-13,20,23-24,27-28,36-37H,11,14-18H2,1-5H3,(H,33,39)(H,34,38)/t20-,23+,24+,27+,28+,31-,32-/m0/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate has a molecular weight of 597.71 g/mol, XLogP of 4.44, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 90720504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).