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

C51H68N2O13S — CID 177275152

IUPAC(2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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(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/C51H68N2O13S/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(55)26-36-41(54)24-34-38(45(36)64-50)28-52(47(34)57)23-13-20-40(49(59)60)53-29-39-35(48(53)58)25-42(66-67(61,62)63)37-27-44(56)51(8,65-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-56H,9-13,16-17,20-23,26-29H2,1-8H3,(H,59,60)(H,61,62,63)/b32-18+,33-19+/t40-,43-,44-,50+,51+/m0/s1
InChIKeyNBJLJMWEEPBUHX-RUESYUOVSA-N
MW949.17 g/mol
LogP8.47
Rot. Bonds20

About (2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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 177275152) has the molecular formula C51H68N2O13S and a molecular weight of 949.17 g/mol. Its IUPAC name is (2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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 CID177275152
Molecular FormulaC51H68N2O13S
Molecular Weight949.17 g/mol
Exact Mass948.44
IUPAC Name(2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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(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/C51H68N2O13S/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(55)26-36-41(54)24-34-38(45(36)64-50)28-52(47(34)57)23-13-20-40(49(59)60)53-29-39-35(48(53)58)25-42(66-67(61,62)63)37-27-44(56)51(8,65-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-56H,9-13,16-17,20-23,26-29H2,1-8H3,(H,59,60)(H,61,62,63)/b32-18+,33-19+/t40-,43-,44-,50+,51+/m0/s1
InChIKeyNBJLJMWEEPBUHX-RUESYUOVSA-N
XLogP8.47
TPSA220.67 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.17
LogP ≤ 58.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2S)-2,5-bis[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 123281646
2,5-bis[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 74022634
2,5-bis[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 10485805
(2R)-2,6-bis[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]hexanoic acid
CID 50898573
(2S)-5-[(2R,3S)-5-(dimethylcarbamoyloxy)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 177275088
(2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-sulfanylidene-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 177275199
(2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(3-oxopiperazine-1-carbonyl)oxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
CID 177275183
(2S)-2-[(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanedioic acid
CID 71730299
(2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid
CID 67949161
(2S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylsulfanylbutanoic acid
CID 139583556
2-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylpentanoic acid
CID 74007488

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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 177275152) is (2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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(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)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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 NBJLJMWEEPBUHX-RUESYUOVSA-N. The full InChI is InChI=1S/C51H68N2O13S/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(55)26-36-41(54)24-34-38(45(36)64-50)28-52(47(34)57)23-13-20-40(49(59)60)53-29-39-35(48(53)58)25-42(66-67(61,62)63)37-27-44(56)51(8,65-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-56H,9-13,16-17,20-23,26-29H2,1-8H3,(H,59,60)(H,61,62,63)/b32-18+,33-19+/t40-,43-,44-,50+,51+/m0/s1.
What are the key properties of (2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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 949.17 g/mol, XLogP of 8.47, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-[(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 177275152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).