[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate

C54H70IN7O11 — CID 174085902

About [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate

[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate (PubChem CID 174085902) has the molecular formula C54H70IN7O11 and a molecular weight of 1120.10 g/mol. Its IUPAC name is [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate
• PubChem CID: 174085902
• Molecular Formula: C54H70IN7O11
• Molecular Weight: 1120.10 g/mol
• Exact Mass: 1119.42
• IUPAC Name: [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCC(n3cccn3)CC2)[C@H](C)[C@@H](I)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C1=O
• InChI: InChI=1S/C54H70IN7O11/c1-28(2)27-60-23-17-54(18-24-60)58-42-39-40-47(67)34(8)50-41(39)51(69)53(9,73-50)71-25-16-36(55)31(5)49(72-38(64)26-37(63)61-21-14-35(15-22-61)62-20-11-19-56-62)33(7)46(66)32(6)45(65)29(3)12-10-13-30(4)52(70)57-44(48(40)68)43(42)59-54/h10-13,16,19-20,25,28-29,31-33,35-36,45-46,49,58,65-68H,14-15,17-18,21-24,26-27H2,1-9H3/b12-10+,25-16+,30-13-,57-44-/t29-,31+,32+,33+,36-,45-,46+,49+,53-/m0/s1
• InChIKey: GZGHXCOZPVIJGO-OJACGCJMSA-N
• XLogP: 5.97
• TPSA: 237.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.10
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate?

The IUPAC name of [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate (CID 174085902) is [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate.

What is the SMILES notation for [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate?

The canonical SMILES for [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCC(n3cccn3)CC2)[C@H](C)[C@@H](I)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C1=O.

What is the InChIKey of [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate?

The InChIKey is GZGHXCOZPVIJGO-OJACGCJMSA-N. The full InChI is InChI=1S/C54H70IN7O11/c1-28(2)27-60-23-17-54(18-24-60)58-42-39-40-47(67)34(8)50-41(39)51(69)53(9,73-50)71-25-16-36(55)31(5)49(72-38(64)26-37(63)61-21-14-35(15-22-61)62-20-11-19-56-62)33(7)46(66)32(6)45(65)29(3)12-10-13-30(4)52(70)57-44(48(40)68)43(42)59-54/h10-13,16,19-20,25,28-29,31-33,35-36,45-46,49,58,65-68H,14-15,17-18,21-24,26-27H2,1-9H3/b12-10+,25-16+,30-13-,57-44-/t29-,31+,32+,33+,36-,45-,46+,49+,53-/m0/s1.

What are the key properties of [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate?

[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate has a molecular weight of 1120.10 g/mol, XLogP of 5.97, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-iodo-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-oxo-3-(4-pyrazol-1-ylpiperidin-1-yl)propanoate is sourced from PubChem (CID 174085902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).