[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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

C51H64N4O14 — CID 155330458

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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 155330458) has the molecular formula C51H64N4O14 and a molecular weight of 957.09 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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: 155330458
• Molecular Formula: C51H64N4O14
• Molecular Weight: 957.09 g/mol
• Exact Mass: 956.44
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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(OCCNCCOCCN7CC7)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/C51H64N4O14/c1-26-11-10-12-27(2)50(62)54-41-45(60)38-37(40-48(41)68-36-25-33(13-14-34(36)53-40)65-23-17-52-16-22-64-24-20-55-18-19-55)39-47(31(6)44(38)59)69-51(8,49(39)61)66-21-15-35(63-9)28(3)46(67-32(7)56)30(5)43(58)29(4)42(26)57/h10-15,21,25-26,28-30,35,42-43,46,52,57-58,60H,16-20,22-24H2,1-9H3,(H,54,62)/b11-10+,21-15+,27-12-/t26-,28+,29+,30+,35-,42-,43+,46+,51-/m0/s1
• InChIKey: OCDQBJCDGIHQCC-YTCYJFQESA-N
• XLogP: 5.30
• TPSA: 237.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.09
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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 155330458) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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(OCCNCCOCCN7CC7)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-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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 OCDQBJCDGIHQCC-YTCYJFQESA-N. The full InChI is InChI=1S/C51H64N4O14/c1-26-11-10-12-27(2)50(62)54-41-45(60)38-37(40-48(41)68-36-25-33(13-14-34(36)53-40)65-23-17-52-16-22-64-24-20-55-18-19-55)39-47(31(6)44(38)59)69-51(8,49(39)61)66-21-15-35(63-9)28(3)46(67-32(7)56)30(5)43(58)29(4)42(26)57/h10-15,21,25-26,28-30,35,42-43,46,52,57-58,60H,16-20,22-24H2,1-9H3,(H,54,62)/b11-10+,21-15+,27-12-/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-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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 957.09 g/mol, XLogP of 5.30, 12 rotatable bonds, 5 hydrogen bond donors, and 17 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-[2-[2-(aziridin-1-yl)ethoxy]ethylamino]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 155330458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).