3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid

C37H55N3O8 — CID 91380737

About 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid

3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid (PubChem CID 91380737) has the molecular formula C37H55N3O8 and a molecular weight of 669.86 g/mol. Its IUPAC name is 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid
• PubChem CID: 91380737
• Molecular Formula: C37H55N3O8
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.40
• IUPAC Name: 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid
• SMILES: CCCC(=O)OCC(=NN(C)C)[C@@]12OC(C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=C/C(=N\OCCC(=O)O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
• InChI: InChI=1S/C37H55N3O8/c1-6-10-32(44)45-22-29(38-40(4)5)37-30(47-34(48-37)23-11-8-7-9-12-23)20-27-26-14-13-24-19-25(39-46-18-16-31(42)43)15-17-35(24,2)33(26)28(41)21-36(27,37)3/h15,17,19,23,26-28,30,33-34,41H,6-14,16,18,20-22H2,1-5H3,(H,42,43)/b38-29?,39-25-/t26-,27-,28-,30+,33+,34?,35-,36-,37+/m0/s1
• InChIKey: HBQLWVLHQALZIP-FQAAQJNNSA-N
• XLogP: 5.47
• TPSA: 139.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid?

The IUPAC name of 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid (CID 91380737) is 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid.

What is the SMILES notation for 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid?

The canonical SMILES for 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid is CCCC(=O)OCC(=NN(C)C)[C@@]12OC(C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=C/C(=N\OCCC(=O)O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.

What is the InChIKey of 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid?

The InChIKey is HBQLWVLHQALZIP-FQAAQJNNSA-N. The full InChI is InChI=1S/C37H55N3O8/c1-6-10-32(44)45-22-29(38-40(4)5)37-30(47-34(48-37)23-11-8-7-9-12-23)20-27-26-14-13-24-19-25(39-46-18-16-31(42)43)15-17-35(24,2)33(26)28(41)21-36(27,37)3/h15,17,19,23,26-28,30,33-34,41H,6-14,16,18,20-22H2,1-5H3,(H,42,43)/b38-29?,39-25-/t26-,27-,28-,30+,33+,34?,35-,36-,37+/m0/s1.

What are the key properties of 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid?

3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid has a molecular weight of 669.86 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-[(1S,2S,4R,8R,9S,11S,12S,13R)-8-[C-(butanoyloxymethyl)-N-(dimethylamino)carbonimidoyl]-6-cyclohexyl-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]amino]oxypropanoic acid is sourced from PubChem (CID 91380737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).