[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate

C51H68IN5O13 — CID 168950005

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate (PubChem CID 168950005) has the molecular formula C51H68IN5O13 and a molecular weight of 1086.03 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate
• PubChem CID: 168950005
• Molecular Formula: C51H68IN5O13
• Molecular Weight: 1086.03 g/mol
• Exact Mass: 1085.39
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate
• SMILES: CC[C@H]1[C@@H](OC(=O)CC(=O)N2CCOCC2)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)/N=c2\c(O)c3c(O)c(C)c4c(c3c3c2=NC2(CCN(CC(C)I)CC2)N3)C(=O)[C@@](C)(O/C=C/[C@@H]1OC)O4
• InChI: InChI=1S/C51H68IN5O13/c1-10-32-33(66-9)14-21-68-50(8)48(64)38-36-37(44(62)31(7)47(38)70-50)45(63)41(40-39(36)54-51(55-40)15-17-56(18-16-51)25-28(4)52)53-49(65)27(3)13-11-12-26(2)42(60)29(5)43(61)30(6)46(32)69-35(59)24-34(58)57-19-22-67-23-20-57/h11-14,21,26,28-30,32-33,42-43,46,54,60-63H,10,15-20,22-25H2,1-9H3/b12-11+,21-14+,27-13-,53-41-/t26-,28?,29+,30+,32+,33-,42-,43+,46-,50-/m0/s1
• InChIKey: USUIUBXQDHJJOY-JYJNLDSWSA-N
• XLogP: 4.54
• TPSA: 238.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.03
LogP ≤ 5	4.54
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,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate (CID 168950005) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate is CC[C@H]1[C@@H](OC(=O)CC(=O)N2CCOCC2)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)/N=c2\c(O)c3c(O)c(C)c4c(c3c3c2=NC2(CCN(CC(C)I)CC2)N3)C(=O)[C@@](C)(O/C=C/[C@@H]1OC)O4.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate?

The InChIKey is USUIUBXQDHJJOY-JYJNLDSWSA-N. The full InChI is InChI=1S/C51H68IN5O13/c1-10-32-33(66-9)14-21-68-50(8)48(64)38-36-37(44(62)31(7)47(38)70-50)45(63)41(40-39(36)54-51(55-40)15-17-56(18-16-51)25-28(4)52)53-49(65)27(3)13-11-12-26(2)42(60)29(5)43(61)30(6)46(32)69-35(59)24-34(58)57-19-22-67-23-20-57/h11-14,21,26,28-30,32-33,42-43,46,54,60-63H,10,15-20,22-25H2,1-9H3/b12-11+,21-14+,27-13-,53-41-/t26-,28?,29+,30+,32+,33-,42-,43+,46-,50-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate has a molecular weight of 1086.03 g/mol, XLogP of 4.54, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-12-ethyl-2,15,17,32-tetrahydroxy-1'-(2-iodopropyl)-11-methoxy-3,7,14,16,18,22-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-morpholin-4-yl-3-oxopropanoate is sourced from PubChem (CID 168950005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).