[(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

C45H58N2O13 — CID 23305716

About [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 23305716) has the molecular formula C45H58N2O13 and a molecular weight of 834.96 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• PubChem CID: 23305716
• Molecular Formula: C45H58N2O13
• Molecular Weight: 834.96 g/mol
• Exact Mass: 834.39
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• SMILES: C#CCN(CCC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4
• InChI: InChI=1S/C45H58N2O13/c1-12-18-47(19-13-2)33(49)22-57-32-21-30-40(53)35-34(32)36-42(28(8)39(35)52)60-45(10,43(36)54)58-20-17-31(56-11)25(5)41(59-29(9)48)27(7)38(51)26(6)37(50)23(3)15-14-16-24(4)44(55)46-30/h1,14-17,20-21,23,25-27,31,37-38,41,50-53H,13,18-19,22H2,2-11H3,(H,46,55)/b15-14+,20-17+,24-16-/t23-,25-,26-,27-,31+,37-,38+,41-,45+/m1/s1
• InChIKey: JVUPYECDPPYQHV-JUXHIESISA-N
• XLogP: 5.30
• TPSA: 210.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.96
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', '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,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 23305716) is [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is C#CCN(CCC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The InChIKey is JVUPYECDPPYQHV-JUXHIESISA-N. The full InChI is InChI=1S/C45H58N2O13/c1-12-18-47(19-13-2)33(49)22-57-32-21-30-40(53)35-34(32)36-42(28(8)39(35)52)60-45(10,43(36)54)58-20-17-31(56-11)25(5)41(59-29(9)48)27(7)38(51)26(6)37(50)23(3)15-14-16-24(4)44(55)46-30/h1,14-17,20-21,23,25-27,31,37-38,41,50-53H,13,18-19,22H2,2-11H3,(H,46,55)/b15-14+,20-17+,24-16-/t23-,25-,26-,27-,31+,37-,38+,41-,45+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 834.96 g/mol, XLogP of 5.30, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 23305716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).