[(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate

C44H53N3O11 — CID 118039311

About [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate

[(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate (PubChem CID 118039311) has the molecular formula C44H53N3O11 and a molecular weight of 799.92 g/mol. Its IUPAC name is [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate.

Molecular Properties

• Compound Name: [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate
• PubChem CID: 118039311
• Molecular Formula: C44H53N3O11
• Molecular Weight: 799.92 g/mol
• Exact Mass: 799.37
• IUPAC Name: [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@]2(C)CC(=O)c3c(c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c34)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)O2
• InChI: InChI=1S/C44H53N3O11/c1-20-14-16-47-30(18-20)45-34-32-31-28(49)19-44(9)56-17-15-29(55-10)23(4)41(57-27(8)48)25(6)38(51)24(5)37(50)21(2)12-11-13-22(3)43(54)46-35(36(34)47)40(53)33(32)39(52)26(7)42(31)58-44/h11-18,21,23-25,29,37-38,41,50-53H,19H2,1-10H3,(H,46,54)/b12-11+,17-15+,22-13-/t21-,23+,24+,25+,29-,37-,38+,41+,44-/m0/s1
• InChIKey: GMPAXRGRULVBSI-IIQPZABWSA-N
• XLogP: 6.55
• TPSA: 198.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.92
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate?

The IUPAC name of [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate (CID 118039311) is [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate.

What is the SMILES notation for [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate?

The canonical SMILES for [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate is CO[C@H]1/C=C/O[C@]2(C)CC(=O)c3c(c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c34)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)O2.

What is the InChIKey of [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate?

The InChIKey is GMPAXRGRULVBSI-IIQPZABWSA-N. The full InChI is InChI=1S/C44H53N3O11/c1-20-14-16-47-30(18-20)45-34-32-31-28(49)19-44(9)56-17-15-29(55-10)23(4)41(57-27(8)48)25(6)38(51)24(5)37(50)21(2)12-11-13-22(3)43(54)46-35(36(34)47)40(53)33(32)39(52)26(7)42(31)58-44/h11-18,21,23-25,29,37-38,41,50-53H,19H2,1-10H3,(H,46,54)/b12-11+,17-15+,22-13-/t21-,23+,24+,25+,29-,37-,38+,41+,44-/m0/s1.

What are the key properties of [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate?

[(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate has a molecular weight of 799.92 g/mol, XLogP of 6.55, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,10E,12S,13R,14S,15R,16R,17R,18S,19S,20E,22Z)-2,16,18,37-tetrahydroxy-12-methoxy-3,8,13,15,17,19,23,31-octamethyl-6,24-dioxo-9,38-dioxa-25,28,34-triazahexacyclo[24.10.1.14,8.05,36.027,35.028,33]octatriaconta-1(36),2,4,10,20,22,26(37),27(35),29,31,33-undecaen-14-yl] acetate is sourced from PubChem (CID 118039311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).