[(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

C42H55N3O13S — CID 5458634

About [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

[(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 5458634) has the molecular formula C42H55N3O13S and a molecular weight of 841.98 g/mol. Its IUPAC name is [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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: [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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: 5458634
• Molecular Formula: C42H55N3O13S
• Molecular Weight: 841.98 g/mol
• Exact Mass: 841.35
• IUPAC Name: [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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: COC(CNc1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@@](C)(O/C=C/C(OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)/C=C/C=C(/C)C(=O)N1)O4)OC
• InChI: InChI=1S/C42H55N3O13S/c1-18-13-12-14-19(2)40(52)44-31-35(50)28-27(30-38(31)59-41(45-30)43-17-26(54-10)55-11)29-37(23(6)34(28)49)58-42(8,39(29)51)56-16-15-25(53-9)20(3)36(57-24(7)46)22(5)33(48)21(4)32(18)47/h12-16,18,20-22,25-26,32-33,36,47-50H,17H2,1-11H3,(H,43,45)(H,44,52)/b13-12+,16-15+,19-14-/t18?,20-,21-,22-,25?,32+,33-,36-,42+/m1/s1
• InChIKey: QVEUXUSQTRYLRU-AYHJBAMWSA-N
• XLogP: 5.69
• TPSA: 224.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	841.98
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 5458634) is [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 COC(CNc1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@@](C)(O/C=C/C(OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)/C=C/C=C(/C)C(=O)N1)O4)OC.

What is the InChIKey of [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 QVEUXUSQTRYLRU-AYHJBAMWSA-N. The full InChI is InChI=1S/C42H55N3O13S/c1-18-13-12-14-19(2)40(52)44-31-35(50)28-27(30-38(31)59-41(45-30)43-17-26(54-10)55-11)29-37(23(6)34(28)49)58-42(8,39(29)51)56-16-15-25(53-9)20(3)36(57-24(7)46)22(5)33(48)21(4)32(18)47/h12-16,18,20-22,25-26,32-33,36,47-50H,17H2,1-11H3,(H,43,45)(H,44,52)/b13-12+,16-15+,19-14-/t18?,20-,21-,22-,25?,32+,33-,36-,42+/m1/s1.

What are the key properties of [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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?

[(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 841.98 g/mol, XLogP of 5.69, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,12R,13S,14R,15R,16R,17S,19E,21Z)-28-(2,2-dimethoxyethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 5458634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).