6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C49H59N3O17 — CID 170454225

About 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170454225) has the molecular formula C49H59N3O17 and a molecular weight of 962.01 g/mol. Its IUPAC name is 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 170454225
• Molecular Formula: C49H59N3O17
• Molecular Weight: 962.01 g/mol
• Exact Mass: 961.38
• IUPAC Name: 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC4OC(C(=O)O)C(O)C(O)C4O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=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/C49H59N3O17/c1-19-14-16-52-28(18-19)50-32-29-30-37(56)33(34(32)52)51-46(61)21(3)13-11-12-20(2)35(54)23(5)36(55)24(6)41(66-26(8)53)22(4)27(64-10)15-17-65-49(9)45(60)31(29)43(69-49)25(7)42(30)67-48-40(59)38(57)39(58)44(68-48)47(62)63/h11-18,20,22-24,27,35-36,38-41,44,48,54-59H,1-10H3,(H,51,61)(H,62,63)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,38?,39?,40?,41+,44?,48?,49-/m0/s1
• InChIKey: BHRHNAOYSDIUGB-YPKJXPDDSA-N
• XLogP: 3.72
• TPSA: 294.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.01
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170454225) is 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC4OC(C(=O)O)C(O)C(O)C4O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=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 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BHRHNAOYSDIUGB-YPKJXPDDSA-N. The full InChI is InChI=1S/C49H59N3O17/c1-19-14-16-52-28(18-19)50-32-29-30-37(56)33(34(32)52)51-46(61)21(3)13-11-12-20(2)35(54)23(5)36(55)24(6)41(66-26(8)53)22(4)27(64-10)15-17-65-49(9)45(60)31(29)43(69-49)25(7)42(30)67-48-40(59)38(57)39(58)44(68-48)47(62)63/h11-18,20,22-24,27,35-36,38-41,44,48,54-59H,1-10H3,(H,51,61)(H,62,63)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,38?,39?,40?,41+,44?,48?,49-/m0/s1.

What are the key properties of 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 962.01 g/mol, XLogP of 3.72, 5 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,36-trihydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170454225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).