[(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate

C43H51N3O12 — CID 170454862

About [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate (PubChem CID 170454862) has the molecular formula C43H51N3O12 and a molecular weight of 801.89 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate
• PubChem CID: 170454862
• Molecular Formula: C43H51N3O12
• Molecular Weight: 801.89 g/mol
• Exact Mass: 801.35
• IUPAC Name: [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)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(C)(O)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C43H51N3O12/c1-19-14-16-46-27(18-19)44-31-28-29-35(49)23(5)37-30(28)39(52)43(9,58-37)56-17-15-26(55-10)22(4)40(57-25(7)47)42(8,54)38(51)24(6)34(48)20(2)12-11-13-21(3)41(53)45-32(33(31)46)36(29)50/h11-18,20,22,24,26,34,38,40,48-51,54H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,24+,26-,34-,38+,40+,42?,43-/m0/s1
• InChIKey: JBCVJIFMEDSVAJ-TWIOWUMISA-N
• XLogP: 5.27
• TPSA: 218.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	801.89
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate (CID 170454862) is [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)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(C)(O)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate?

The InChIKey is JBCVJIFMEDSVAJ-TWIOWUMISA-N. The full InChI is InChI=1S/C43H51N3O12/c1-19-14-16-46-27(18-19)44-31-28-29-35(49)23(5)37-30(28)39(52)43(9,58-37)56-17-15-26(55-10)22(4)40(57-25(7)47)42(8,54)38(51)24(6)34(48)20(2)12-11-13-21(3)41(53)45-32(33(31)46)36(29)50/h11-18,20,22,24,26,34,38,40,48-51,54H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,24+,26-,34-,38+,40+,42?,43-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate has a molecular weight of 801.89 g/mol, XLogP of 5.27, 2 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,15R,16R,17S,18S,19E,21Z)-2,14,15,17,36-pentahydroxy-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(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate is sourced from PubChem (CID 170454862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).