[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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

C48H59N3O12 — CID 158415809

About [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 158415809) has the molecular formula C48H59N3O12 and a molecular weight of 870.01 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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: 158415809
• Molecular Formula: C48H59N3O12
• Molecular Weight: 870.01 g/mol
• Exact Mass: 869.41
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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(c5oc6ccc(OCCN(C)C)cc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C48H59N3O12/c1-23-14-13-15-24(2)47(57)50-39-42(55)36-35(38-45(39)62-34-17-16-31(22-32(34)49-38)59-21-19-51(10)11)37-44(29(7)41(36)54)63-48(9,46(37)56)60-20-18-33(58-12)28(6)43(61-30(8)52)27(5)25(3)26(4)40(23)53/h13-18,20,22-23,25-28,33,40,43,53,55H,19,21H2,1-12H3,(H,50,57)/b14-13+,20-18+,24-15-/t23-,25+,26-,27+,28+,33-,40-,43-,48-/m0/s1
• InChIKey: PXFYJBQWOFZASZ-UZLPHRSZSA-N
• XLogP: 7.21
• TPSA: 196.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.01
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 158415809) is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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(c5oc6ccc(OCCN(C)C)cc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 PXFYJBQWOFZASZ-UZLPHRSZSA-N. The full InChI is InChI=1S/C48H59N3O12/c1-23-14-13-15-24(2)47(57)50-39-42(55)36-35(38-45(39)62-34-17-16-31(22-32(34)49-38)59-21-19-51(10)11)37-44(29(7)41(36)54)63-48(9,46(37)56)60-20-18-33(58-12)28(6)43(61-30(8)52)27(5)25(3)26(4)40(23)53/h13-18,20,22-23,25-28,33,40,43,53,55H,19,21H2,1-12H3,(H,50,57)/b14-13+,20-18+,24-15-/t23-,25+,26-,27+,28+,33-,40-,43-,48-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 870.01 g/mol, XLogP of 7.21, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-31-[2-(dimethylamino)ethoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 158415809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).