butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate

C34H47N3O17P2 — CID 87482747

About butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate

butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate (PubChem CID 87482747) has the molecular formula C34H47N3O17P2 and a molecular weight of 831.70 g/mol. Its IUPAC name is butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
• PubChem CID: 87482747
• Molecular Formula: C34H47N3O17P2
• Molecular Weight: 831.70 g/mol
• Exact Mass: 831.24
• IUPAC Name: butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.O=C(O)CCC(=O)O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
• InChI: InChI=1S/C25H31NO6.C5H10N2O7P2.C4H6O4/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4;8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;5-3(6)1-2-4(7)8/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3;1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);1-2H2,(H,5,6)(H,7,8)/t17-,18-,19-,21+,22+,23-,24-,25+;;/m0../s1
• InChIKey: CWVYHYDJODTQBK-SLLJSKTJSA-N
• XLogP: 1.38
• TPSA: 329.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.70
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate?

The IUPAC name of butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate (CID 87482747) is butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate.

What is the SMILES notation for butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate?

The canonical SMILES for butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.O=C(O)CCC(=O)O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O.

What is the InChIKey of butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate?

The InChIKey is CWVYHYDJODTQBK-SLLJSKTJSA-N. The full InChI is InChI=1S/C25H31NO6.C5H10N2O7P2.C4H6O4/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4;8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;5-3(6)1-2-4(7)8/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3;1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);1-2H2,(H,5,6)(H,7,8)/t17-,18-,19-,21+,22+,23-,24-,25+;;/m0../s1.

What are the key properties of butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate?

butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate has a molecular weight of 831.70 g/mol, XLogP of 1.38, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 87482747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).