(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCC(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
InChIInChI=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
InChIKeyPVKJYBOXBOOTTE-RLHLBECZSA-N
MW940.19 g/mol
LogP9.35
Rot. Bonds19
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 177275088 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.