(2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

C51H68N2O16S2 — CID 177275116

IUPAC(2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(OS(=O)(=O)O)cc3c2CN(CCC[C@@H](C(=O)O)N2Cc4c(cc(OS(=O)(=O)O)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)C3=O)C[C@@H]1O
InChIInChI=1S/C51H68N2O16S2/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(54)26-36-41(68-70(60,61)62)24-34-38(45(36)66-50)28-52(47(34)56)23-13-20-40(49(58)59)53-29-39-35(48(53)57)25-42(69-71(63,64)65)37-27-44(55)51(8,67-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-55H,9-13,16-17,20-23,26-29H2,1-8H3,(H,58,59)(H,60,61,62)(H,63,64,65)/b32-18+,33-19+/t40-,43-,44-,50+,51+/m0/s1
InChIKeyLXSFWCQDTZEEBN-RUESYUOVSA-N
MW1029.24 g/mol
LogP7.95
Rot. Bonds22

About (2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid

(2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid (PubChem CID 177275116) has the molecular formula C51H68N2O16S2 and a molecular weight of 1029.24 g/mol. Its IUPAC name is (2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
PubChem CID177275116
Molecular FormulaC51H68N2O16S2
Molecular Weight1029.24 g/mol
Exact Mass1028.40
IUPAC Name(2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(OS(=O)(=O)O)cc3c2CN(CCC[C@@H](C(=O)O)N2Cc4c(cc(OS(=O)(=O)O)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)C3=O)C[C@@H]1O
InChIInChI=1S/C51H68N2O16S2/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(54)26-36-41(68-70(60,61)62)24-34-38(45(36)66-50)28-52(47(34)56)23-13-20-40(49(58)59)53-29-39-35(48(53)57)25-42(69-71(63,64)65)37-27-44(55)51(8,67-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-55H,9-13,16-17,20-23,26-29H2,1-8H3,(H,58,59)(H,60,61,62)(H,63,64,65)/b32-18+,33-19+/t40-,43-,44-,50+,51+/m0/s1
InChIKeyLXSFWCQDTZEEBN-RUESYUOVSA-N
XLogP7.95
TPSA264.04 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.24
LogP ≤ 57.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid?
The IUPAC name of (2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid (CID 177275116) is (2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid.
What is the SMILES notation for (2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid?
The canonical SMILES for (2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid is CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(OS(=O)(=O)O)cc3c2CN(CCC[C@@H](C(=O)O)N2Cc4c(cc(OS(=O)(=O)O)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)C3=O)C[C@@H]1O.
What is the InChIKey of (2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid?
The InChIKey is LXSFWCQDTZEEBN-RUESYUOVSA-N. The full InChI is InChI=1S/C51H68N2O16S2/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(54)26-36-41(68-70(60,61)62)24-34-38(45(36)66-50)28-52(47(34)56)23-13-20-40(49(58)59)53-29-39-35(48(53)57)25-42(69-71(63,64)65)37-27-44(55)51(8,67-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-55H,9-13,16-17,20-23,26-29H2,1-8H3,(H,58,59)(H,60,61,62)(H,63,64,65)/b32-18+,33-19+/t40-,43-,44-,50+,51+/m0/s1.
What are the key properties of (2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid?
(2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid has a molecular weight of 1029.24 g/mol, XLogP of 7.95, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-sulfooxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid is sourced from PubChem (CID 177275116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).