[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate

C43H49N3O13 — CID 90680342

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate (PubChem CID 90680342) has the molecular formula C43H49N3O13 and a molecular weight of 815.87 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate
• PubChem CID: 90680342
• Molecular Formula: C43H49N3O13
• Molecular Weight: 815.87 g/mol
• Exact Mass: 815.33
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2cccnc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
• InChI: InChI=1S/C43H49N3O13/c1-18-14-27(48)25-15-26(25)35(50)20(3)34(49)21(4)39(58-23(6)47)19(2)28(56-8)11-13-57-43(7)41(54)31-29-30(36(51)22(5)40(31)59-43)38(53)33(46-42(18)55)32(37(29)52)45-17-24-10-9-12-44-16-24/h9-14,16,19-21,25-26,28,34-35,39,45,49-51H,15,17H2,1-8H3,(H,46,55)/b13-11+,18-14-/t19-,20+,21-,25-,26+,28+,34-,35-,39-,43+/m1/s1
• InChIKey: KUHHTKXDWMFWRI-NZLOZOLSSA-N
• XLogP: 3.16
• TPSA: 236.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.87
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate (CID 90680342) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2cccnc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

The InChIKey is KUHHTKXDWMFWRI-NZLOZOLSSA-N. The full InChI is InChI=1S/C43H49N3O13/c1-18-14-27(48)25-15-26(25)35(50)20(3)34(49)21(4)39(58-23(6)47)19(2)28(56-8)11-13-57-43(7)41(54)31-29-30(36(51)22(5)40(31)59-43)38(53)33(46-42(18)55)32(37(29)52)45-17-24-10-9-12-44-16-24/h9-14,16,19-21,25-26,28,34-35,39,45,49-51H,15,17H2,1-8H3,(H,46,55)/b13-11+,18-14-/t19-,20+,21-,25-,26+,28+,34-,35-,39-,43+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate has a molecular weight of 815.87 g/mol, XLogP of 3.16, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-27-(pyridin-3-ylmethylamino)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate is sourced from PubChem (CID 90680342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).