2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium

C53H70N3O14S+ — CID 159147629

About 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium

2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium (PubChem CID 159147629) has the molecular formula C53H70N3O14S+ and a molecular weight of 1005.22 g/mol. Its IUPAC name is 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium
• PubChem CID: 159147629
• Molecular Formula: C53H70N3O14S+
• Molecular Weight: 1005.22 g/mol
• Exact Mass: 1004.46
• IUPAC Name: 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OCC[N+](C)(C)C(C)(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](C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C53H69N3O14S/c1-26-18-17-19-27(2)51(62)55-43-46(60)39-38(42-49(43)69-36-24-34(25-37(41(36)54-42)71(16,63)64)66-23-21-56(13,14)52(9,10)11)40-48(32(7)45(39)59)70-53(12,50(40)61)67-22-20-35(65-15)31(6)47(68-33(8)57)30(5)28(3)29(4)44(26)58/h17-20,22,24-26,28-31,35,44,47,58H,21,23H2,1-16H3,(H-,54,55,59,60,61,62)/p+1/b18-17+,22-20+,27-19-/t26-,28+,29-,30+,31+,35-,44-,47-,53-/m0/s1
• InChIKey: NGEJKWJMEYAESZ-SLKJGEIPSA-O
• XLogP: 7.93
• TPSA: 227.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.22
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium?

The IUPAC name of 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium (CID 159147629) is 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium.

What is the SMILES notation for 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium?

The canonical SMILES for 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OCC[N+](C)(C)C(C)(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](C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium?

The InChIKey is NGEJKWJMEYAESZ-SLKJGEIPSA-O. The full InChI is InChI=1S/C53H69N3O14S/c1-26-18-17-19-27(2)51(62)55-43-46(60)39-38(42-49(43)69-36-24-34(25-37(41(36)54-42)71(16,63)64)66-23-21-56(13,14)52(9,10)11)40-48(32(7)45(39)59)70-53(12,50(40)61)67-22-20-35(65-15)31(6)47(68-33(8)57)30(5)28(3)29(4)44(26)58/h17-20,22,24-26,28-31,35,44,47,58H,21,23H2,1-16H3,(H-,54,55,59,60,61,62)/p+1/b18-17+,22-20+,27-19-/t26-,28+,29-,30+,31+,35-,44-,47-,53-/m0/s1.

What are the key properties of 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium?

2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium has a molecular weight of 1005.22 g/mol, XLogP of 7.93, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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-30-yl]oxy]ethyl-tert-butyl-dimethylazanium is sourced from PubChem (CID 159147629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).