(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

C54H73N3O11 — CID 177275088

About (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

(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 (PubChem CID 177275088) has the molecular formula C54H73N3O11 and a molecular weight of 940.19 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 177275088
• Molecular Formula: C54H73N3O11
• Molecular Weight: 940.19 g/mol
• Exact Mass: 939.52
• IUPAC Name: (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
• SMILES: CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CCCN2Cc4c(cc(OC(=O)N(C)C)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)C(=O)O)C3=O)C[C@@H]1O
• InChI: InChI=1S/C54H73N3O11/c1-32(2)16-11-18-34(5)20-13-23-53(7)45(59)28-38-43(58)26-36-41(47(38)67-53)31-57(50(36)62)42(51(63)64)22-15-25-56-30-40-37(49(56)61)27-44(66-52(65)55(9)10)39-29-46(60)54(8,68-48(39)40)24-14-21-35(6)19-12-17-33(3)4/h16-17,20-21,26-27,42,45-46,58-60H,11-15,18-19,22-25,28-31H2,1-10H3,(H,63,64)/b34-20+,35-21+/t42-,45-,46-,53+,54+/m0/s1
• InChIKey: PVKJYBOXBOOTTE-RLHLBECZSA-N
• XLogP: 9.35
• TPSA: 186.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.19
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN([C@@H](CCCN2Cc4c(cc(OC(=O)N(C)C)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)C(=O)O)C3=O)C[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is PVKJYBOXBOOTTE-RLHLBECZSA-N. The full InChI is InChI=1S/C54H73N3O11/c1-32(2)16-11-18-34(5)20-13-23-53(7)45(59)28-38-43(58)26-36-41(47(38)67-53)31-57(50(36)62)42(51(63)64)22-15-25-56-30-40-37(49(56)61)27-44(66-52(65)55(9)10)39-29-46(60)54(8,68-48(39)40)24-14-21-35(6)19-12-17-33(3)4/h16-17,20-21,26-27,42,45-46,58-60H,11-15,18-19,22-25,28-31H2,1-10H3,(H,63,64)/b34-20+,35-21+/t42-,45-,46-,53+,54+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 940.19 g/mol, XLogP of 9.35, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 177275088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).