[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate

C51H66IN5O12 — CID 168950337

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate (PubChem CID 168950337) has the molecular formula C51H66IN5O12 and a molecular weight of 1068.02 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate
• PubChem CID: 168950337
• Molecular Formula: C51H66IN5O12
• Molecular Weight: 1068.02 g/mol
• Exact Mass: 1067.38
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate
• SMILES: C#C[C@@]12O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(=O)CC(=O)NCC(C)C)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)/N=c3\c(O)c4c(O)c(C)c(c(c4c4c3=NC3(CCN(CC(C)I)CC3)N4)C1=O)O2
• InChI: InChI=1S/C51H66IN5O12/c1-12-51-48(64)38-36-37(44(62)32(10)47(38)69-51)45(63)41(40-39(36)55-50(56-40)17-19-57(20-18-50)24-28(6)52)54-49(65)27(5)15-13-14-26(4)42(60)30(8)43(61)31(9)46(29(7)33(66-11)16-21-67-51)68-35(59)22-34(58)53-23-25(2)3/h1,13-16,21,25-26,28-31,33,42-43,46,55,60-63H,17-20,22-24H2,2-11H3,(H,53,58)/b14-13+,21-16+,27-15-,54-41-/t26-,28?,29+,30+,31+,33-,42-,43+,46+,51-/m0/s1
• InChIKey: MZTPUSBKWMMENV-QCPIONMRSA-N
• XLogP: 4.67
• TPSA: 238.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.02
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate (CID 168950337) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate is C#C[C@@]12O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(=O)CC(=O)NCC(C)C)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)/N=c3\c(O)c4c(O)c(C)c(c(c4c4c3=NC3(CCN(CC(C)I)CC3)N4)C1=O)O2.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate?

The InChIKey is MZTPUSBKWMMENV-QCPIONMRSA-N. The full InChI is InChI=1S/C51H66IN5O12/c1-12-51-48(64)38-36-37(44(62)32(10)47(38)69-51)45(63)41(40-39(36)55-50(56-40)17-19-57(20-18-50)24-28(6)52)54-49(65)27(5)15-13-14-26(4)42(60)30(8)43(61)31(9)46(29(7)33(66-11)16-21-67-51)68-35(59)22-34(58)53-23-25(2)3/h1,13-16,21,25-26,28-31,33,42-43,46,55,60-63H,17-20,22-24H2,2-11H3,(H,53,58)/b14-13+,21-16+,27-15-,54-41-/t26-,28?,29+,30+,31+,33-,42-,43+,46+,51-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate has a molecular weight of 1068.02 g/mol, XLogP of 4.67, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,12,14,16,18,22-hexamethyl-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-(2-methylpropylamino)-3-oxopropanoate is sourced from PubChem (CID 168950337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).