[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

C51H63N3O13 — CID 155330449

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (PubChem CID 155330449) has the molecular formula C51H63N3O13 and a molecular weight of 926.07 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• PubChem CID: 155330449
• Molecular Formula: C51H63N3O13
• Molecular Weight: 926.07 g/mol
• Exact Mass: 925.44
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OCCN7CCCCCC7)ccc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C51H63N3O13/c1-26-15-14-16-27(2)50(61)53-41-45(59)38-37(40-48(41)66-36-25-33(17-18-34(36)52-40)63-24-22-54-20-12-10-11-13-21-54)39-47(31(6)44(38)58)67-51(8,49(39)60)64-23-19-35(62-9)28(3)46(65-32(7)55)30(5)43(57)29(4)42(26)56/h14-19,23,25-26,28-30,35,42-43,46,56-57,59H,10-13,20-22,24H2,1-9H3,(H,53,61)/b15-14+,23-19+,27-16-/t26-,28+,29+,30+,35-,42-,43+,46+,51-/m0/s1
• InChIKey: YASTZVLJFAKMIL-YDWXBZFDSA-N
• XLogP: 7.25
• TPSA: 216.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.07
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (CID 155330449) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OCCN7CCCCCC7)ccc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The InChIKey is YASTZVLJFAKMIL-YDWXBZFDSA-N. The full InChI is InChI=1S/C51H63N3O13/c1-26-15-14-16-27(2)50(61)53-41-45(59)38-37(40-48(41)66-36-25-33(17-18-34(36)52-40)63-24-22-54-20-12-10-11-13-21-54)39-47(31(6)44(38)58)67-51(8,49(39)60)64-23-19-35(62-9)28(3)46(65-32(7)55)30(5)43(57)29(4)42(26)56/h14-19,23,25-26,28-30,35,42-43,46,56-57,59H,10-13,20-22,24H2,1-9H3,(H,53,61)/b15-14+,23-19+,27-16-/t26-,28+,29+,30+,35-,42-,43+,46+,51-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate has a molecular weight of 926.07 g/mol, XLogP of 7.25, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(azepan-1-yl)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is sourced from PubChem (CID 155330449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).