(7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

C75H92N2O23 — CID 159687017

About (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

(7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (PubChem CID 159687017) has the molecular formula C75H92N2O23 and a molecular weight of 1389.55 g/mol. Its IUPAC name is (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• PubChem CID: 159687017
• Molecular Formula: C75H92N2O23
• Molecular Weight: 1389.55 g/mol
• Exact Mass: 1388.61
• IUPAC Name: (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)[C@H](O)[C@@H]1C)[C@@H]2C)C4=O.CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(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)C4=O
• InChI: InChI=1S/C38H47NO11.C37H45NO12/c1-17-12-11-13-18(2)36(45)39-23-16-24(40)26-27(31(23)43)30(42)21(5)34-28(26)35(44)38(9,50-34)47-15-14-25(46-10)19(3)29(41)20(4)33-22(6)32(17)48-37(7,8)49-33;1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h11-17,19-20,22,25,29,32-33,41-42H,1-10H3,(H,39,45);10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b12-11+,15-14+,18-13-;11-10+,14-13+,17-12-/t17-,19+,20-,22+,25-,29+,32-,33-,38-;16-,18+,19+,20+,25-,29-,30+,33+,37-/m00/s1
• InChIKey: MVXSOWQWFMMCAT-PUEUPYRUSA-N
• XLogP: 8.49
• TPSA: 361.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 3
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1389.55
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The IUPAC name of (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (CID 159687017) is (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

What is the SMILES notation for (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The canonical SMILES for (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)[C@H](O)[C@@H]1C)[C@@H]2C)C4=O.CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(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)C4=O.

What is the InChIKey of (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The InChIKey is MVXSOWQWFMMCAT-PUEUPYRUSA-N. The full InChI is InChI=1S/C38H47NO11.C37H45NO12/c1-17-12-11-13-18(2)36(45)39-23-16-24(40)26-27(31(23)43)30(42)21(5)34-28(26)35(44)38(9,50-34)47-15-14-25(46-10)19(3)29(41)20(4)33-22(6)32(17)48-37(7,8)49-33;1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h11-17,19-20,22,25,29,32-33,41-42H,1-10H3,(H,39,45);10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b12-11+,15-14+,18-13-;11-10+,14-13+,17-12-/t17-,19+,20-,22+,25-,29+,32-,33-,38-;16-,18+,19+,20+,25-,29-,30+,33+,37-/m00/s1.

What are the key properties of (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

(7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 1389.55 g/mol, XLogP of 8.49, 3 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,12S,13R,14S,15S,19S,20S,21E,23Z,32R)-2,13-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaene-6,25,29,31-tetrone;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 159687017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).