[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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

C48H59N3O15S — CID 155330485

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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 155330485) has the molecular formula C48H59N3O15S and a molecular weight of 950.07 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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: 155330485
• Molecular Formula: C48H59N3O15S
• Molecular Weight: 950.07 g/mol
• Exact Mass: 949.37
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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(OCCN(C)C)cc(S(C)(=O)=O)c6nc5c4c3C2=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/C48H59N3O15S/c1-22-14-13-15-23(2)47(58)50-38-42(56)34-33(37-45(38)65-31-20-29(62-19-17-51(9)10)21-32(36(31)49-37)67(12,59)60)35-44(27(6)41(34)55)66-48(8,46(35)57)63-18-16-30(61-11)24(3)43(64-28(7)52)26(5)40(54)25(4)39(22)53/h13-16,18,20-22,24-26,30,39-40,43,53-54,56H,17,19H2,1-12H3,(H,50,58)/b14-13+,18-16+,23-15-/t22-,24+,25+,26+,30-,39-,40+,43+,48-/m0/s1
• InChIKey: ZBJUHTJARUHIDV-ZKTVSEKOSA-N
• XLogP: 5.34
• TPSA: 250.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.07
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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 155330485) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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(OCCN(C)C)cc(S(C)(=O)=O)c6nc5c4c3C2=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-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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 ZBJUHTJARUHIDV-ZKTVSEKOSA-N. The full InChI is InChI=1S/C48H59N3O15S/c1-22-14-13-15-23(2)47(58)50-38-42(56)34-33(37-45(38)65-31-20-29(62-19-17-51(9)10)21-32(36(31)49-37)67(12,59)60)35-44(27(6)41(34)55)66-48(8,46(35)57)63-18-16-30(61-11)24(3)43(64-28(7)52)26(5)40(54)25(4)39(22)53/h13-16,18,20-22,24-26,30,39-40,43,53-54,56H,17,19H2,1-12H3,(H,50,58)/b14-13+,18-16+,23-15-/t22-,24+,25+,26+,30-,39-,40+,43+,48-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[2-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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 950.07 g/mol, XLogP of 5.34, 7 rotatable bonds, 4 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-(dimethylamino)ethoxy]-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-32-methylsulfonyl-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 155330485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).