2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium

2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium (PubChem CID 159798875) has the molecular formula C55H67N4O13+ and a molecular weight of 992.16 g/mol. Its IUPAC name is 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium.

Molecular Properties

Compound Name	2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium
PubChem CID	159798875
Molecular Formula	C55H67N4O13+
Molecular Weight	992.16 g/mol
Exact Mass	991.47
IUPAC Name	2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium
SMILES	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(OCC[N+](C)(c7ccccn7)C(C)C)cc(=O)c6nc5c4c3=C2O)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/C55H66N4O13/c1-27(2)59(12,40-19-14-15-21-56-40)22-24-68-36-25-37(61)44-39(26-36)71-52-45(57-44)41-42-48(63)34(9)51-43(41)53(65)55(11,72-51)69-23-20-38(67-13)33(8)50(70-35(10)60)32(7)30(5)31(6)47(62)28(3)17-16-18-29(4)54(66)58-46(52)49(42)64/h14-21,23,25-28,30-33,38,47,50,62H,22,24H2,1-13H3,(H2-,57,58,61,63,64,65,66)/p+1/b17-16+,23-20+,29-18-/t28-,30+,31-,32+,33+,38-,47-,50-,55-,59?/m0/s1
InChIKey	SSVHRNXXKZHISG-LHNJKNGNSA-O
XLogP	7.65
TPSA	226.07 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	8
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.16
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'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'}

Analyze 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium?

The IUPAC name of 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium (CID 159798875) is 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium.

What is the SMILES notation for 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium?

The canonical SMILES for 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(OCC[N+](C)(c7ccccn7)C(C)C)cc(=O)c6nc5c4c3=C2O)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-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium?

The InChIKey is SSVHRNXXKZHISG-LHNJKNGNSA-O. The full InChI is InChI=1S/C55H66N4O13/c1-27(2)59(12,40-19-14-15-21-56-40)22-24-68-36-25-37(61)44-39(26-36)71-52-45(57-44)41-42-48(63)34(9)51-43(41)53(65)55(11,72-51)69-23-20-38(67-13)33(8)50(70-35(10)60)32(7)30(5)31(6)47(62)28(3)17-16-18-29(4)54(66)58-46(52)49(42)64/h14-21,23,25-28,30-33,38,47,50,62H,22,24H2,1-13H3,(H2-,57,58,61,63,64,65,66)/p+1/b17-16+,23-20+,29-18-/t28-,30+,31-,32+,33+,38-,47-,50-,55-,59?/m0/s1.

What are the key properties of 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium?

Where does this data come from?

All data for 2-[[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-13-acetyloxy-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]oxy]ethyl-methyl-propan-2-yl-pyridin-2-ylazanium is sourced from PubChem (CID 159798875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).