[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate

C54H72N6O12 — CID 168950177

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate (PubChem CID 168950177) has the molecular formula C54H72N6O12 and a molecular weight of 997.20 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-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-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-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate
• PubChem CID: 168950177
• Molecular Formula: C54H72N6O12
• Molecular Weight: 997.20 g/mol
• Exact Mass: 996.52
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate
• SMILES: C#C[C@@]12O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(=O)CC(=O)NC3CCN(C)CC3)[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)C)CC3)N4)C1=O)O2
• InChI: InChI=1S/C54H72N6O12/c1-12-54-51(67)41-39-40(47(65)34(9)50(41)72-54)48(66)44(43-42(39)57-53(58-43)19-23-60(24-20-53)27-28(2)3)56-52(68)30(5)15-13-14-29(4)45(63)32(7)46(64)33(8)49(31(6)36(69-11)18-25-70-54)71-38(62)26-37(61)55-35-16-21-59(10)22-17-35/h1,13-15,18,25,28-29,31-33,35-36,45-46,49,57,63-66H,16-17,19-24,26-27H2,2-11H3,(H,55,61)/b14-13+,25-18+,30-15-,56-44-/t29-,31+,32+,33+,36-,45-,46+,49+,54-/m0/s1
• InChIKey: QDXOXLUJSCLPKX-GSYFMSJJSA-N
• XLogP: 3.94
• TPSA: 241.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.20
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-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-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate (CID 168950177) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-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-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-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-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate is C#C[C@@]12O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(=O)CC(=O)NC3CCN(C)CC3)[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)C)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-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate?

The InChIKey is QDXOXLUJSCLPKX-GSYFMSJJSA-N. The full InChI is InChI=1S/C54H72N6O12/c1-12-54-51(67)41-39-40(47(65)34(9)50(41)72-54)48(66)44(43-42(39)57-53(58-43)19-23-60(24-20-53)27-28(2)3)56-52(68)30(5)15-13-14-29(4)45(63)32(7)46(64)33(8)49(31(6)36(69-11)18-25-70-54)71-38(62)26-37(61)55-35-16-21-59(10)22-17-35/h1,13-15,18,25,28-29,31-33,35-36,45-46,49,57,63-66H,16-17,19-24,26-27H2,2-11H3,(H,55,61)/b14-13+,25-18+,30-15-,56-44-/t29-,31+,32+,33+,36-,45-,46+,49+,54-/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-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-7-ethynyl-2,15,17,32-tetrahydroxy-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate has a molecular weight of 997.20 g/mol, XLogP of 3.94, 7 rotatable bonds, 6 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)-7-ethynyl-2,15,17,32-tetrahydroxy-11-methoxy-3,12,14,16,18,22-hexamethyl-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-[(1-methylpiperidin-4-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 168950177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).