(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

C56H74N4O12 — CID 177275183

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-(3-oxopiperazine-1-carbonyl)oxy-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(OC(=O)N5CCNC(=O)C5)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/C56H74N4O12/c1-33(2)14-9-16-35(5)18-11-21-55(7)46(62)28-39-44(61)26-37-41(49(39)71-55)30-58(51(37)65)24-13-20-43(53(67)68)60-31-42-38(52(60)66)27-45(70-54(69)59-25-23-57-48(64)32-59)40-29-47(63)56(8,72-50(40)42)22-12-19-36(6)17-10-15-34(3)4/h14-15,18-19,26-27,43,46-47,61-63H,9-13,16-17,20-25,28-32H2,1-8H3,(H,57,64)(H,67,68)/b35-18+,36-19+/t43-,46-,47-,55+,56+/m0/s1
InChIKeySMKHADWDNNYICX-WDKMQYHVSA-N
MW995.22 g/mol
LogP8.22
Rot. Bonds19

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-(3-oxopiperazine-1-carbonyl)oxy-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-(3-oxopiperazine-1-carbonyl)oxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid (PubChem CID 177275183) has the molecular formula C56H74N4O12 and a molecular weight of 995.22 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-(3-oxopiperazine-1-carbonyl)oxy-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-(3-oxopiperazine-1-carbonyl)oxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
PubChem CID177275183
Molecular FormulaC56H74N4O12
Molecular Weight995.22 g/mol
Exact Mass994.53
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-(3-oxopiperazine-1-carbonyl)oxy-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(OC(=O)N5CCNC(=O)C5)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/C56H74N4O12/c1-33(2)14-9-16-35(5)18-11-21-55(7)46(62)28-39-44(61)26-37-41(49(39)71-55)30-58(51(37)65)24-13-20-43(53(67)68)60-31-42-38(52(60)66)27-45(70-54(69)59-25-23-57-48(64)32-59)40-29-47(63)56(8,72-50(40)42)22-12-19-36(6)17-10-15-34(3)4/h14-15,18-19,26-27,43,46-47,61-63H,9-13,16-17,20-25,28-32H2,1-8H3,(H,57,64)(H,67,68)/b35-18+,36-19+/t43-,46-,47-,55+,56+/m0/s1
InChIKeySMKHADWDNNYICX-WDKMQYHVSA-N
XLogP8.22
TPSA215.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.22
LogP ≤ 58.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3-oxopiperazine-1-carbonyl)oxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid with MolForge

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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-(3-oxopiperazine-1-carbonyl)oxy-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-(3-oxopiperazine-1-carbonyl)oxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid (CID 177275183) 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-(3-oxopiperazine-1-carbonyl)oxy-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-(3-oxopiperazine-1-carbonyl)oxy-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-(3-oxopiperazine-1-carbonyl)oxy-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(OC(=O)N5CCNC(=O)C5)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-(3-oxopiperazine-1-carbonyl)oxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid?
The InChIKey is SMKHADWDNNYICX-WDKMQYHVSA-N. The full InChI is InChI=1S/C56H74N4O12/c1-33(2)14-9-16-35(5)18-11-21-55(7)46(62)28-39-44(61)26-37-41(49(39)71-55)30-58(51(37)65)24-13-20-43(53(67)68)60-31-42-38(52(60)66)27-45(70-54(69)59-25-23-57-48(64)32-59)40-29-47(63)56(8,72-50(40)42)22-12-19-36(6)17-10-15-34(3)4/h14-15,18-19,26-27,43,46-47,61-63H,9-13,16-17,20-25,28-32H2,1-8H3,(H,57,64)(H,67,68)/b35-18+,36-19+/t43-,46-,47-,55+,56+/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-(3-oxopiperazine-1-carbonyl)oxy-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-(3-oxopiperazine-1-carbonyl)oxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid has a molecular weight of 995.22 g/mol, XLogP of 8.22, 19 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-(3-oxopiperazine-1-carbonyl)oxy-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid is sourced from PubChem (CID 177275183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).