[(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate

C41H51N3O11S — CID 6440908

About [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate

[(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate (PubChem CID 6440908) has the molecular formula C41H51N3O11S and a molecular weight of 793.94 g/mol. Its IUPAC name is [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
• PubChem CID: 6440908
• Molecular Formula: C41H51N3O11S
• Molecular Weight: 793.94 g/mol
• Exact Mass: 793.32
• IUPAC Name: [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
• SMILES: C=CCNc1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)C(C)(O/C=C\C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(\C)C(=O)N1)O4
• InChI: InChI=1S/C41H51N3O11S/c1-11-16-42-40-44-29-26-27-33(48)23(7)36-28(26)38(50)41(9,55-36)53-17-15-25(52-10)20(4)35(54-24(8)45)22(6)32(47)21(5)31(46)18(2)13-12-14-19(3)39(51)43-30(34(27)49)37(29)56-40/h11-15,17-18,20-22,25,31-32,35,46-49H,1,16H2,2-10H3,(H,42,44)(H,43,51)/b13-12+,17-15-,19-14+
• InChIKey: LLBSORDCSCEQEO-MIIALYANSA-N
• XLogP: 6.26
• TPSA: 206.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	793.94
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate?

The IUPAC name of [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate (CID 6440908) is [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate.

What is the SMILES notation for [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate?

The canonical SMILES for [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate is C=CCNc1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)C(C)(O/C=C\C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(\C)C(=O)N1)O4.

What is the InChIKey of [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate?

The InChIKey is LLBSORDCSCEQEO-MIIALYANSA-N. The full InChI is InChI=1S/C41H51N3O11S/c1-11-16-42-40-44-29-26-27-33(48)23(7)36-28(26)38(50)41(9,55-36)53-17-15-25(52-10)20(4)35(54-24(8)45)22(6)32(47)21(5)31(46)18(2)13-12-14-19(3)39(51)43-30(34(27)49)37(29)56-40/h11-15,17-18,20-22,25,31-32,35,46-49H,1,16H2,2-10H3,(H,42,44)(H,43,51)/b13-12+,17-15-,19-14+.

What are the key properties of [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate?

[(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate has a molecular weight of 793.94 g/mol, XLogP of 6.26, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-28-(prop-2-enylamino)-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate is sourced from PubChem (CID 6440908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).