[(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate

C40H49NO12 — CID 124923160

About [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate

[(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate (PubChem CID 124923160) has the molecular formula C40H49NO12 and a molecular weight of 735.83 g/mol. Its IUPAC name is [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate
• PubChem CID: 124923160
• Molecular Formula: C40H49NO12
• Molecular Weight: 735.83 g/mol
• Exact Mass: 735.33
• IUPAC Name: [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate
• SMILES: CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H](C)[C@@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O
• InChI: InChI=1S/C40H49NO12/c1-18-13-12-14-19(2)38(47)41-25-17-26(43)28-29(32(25)45)31(44)21(4)36-30(28)37(46)40(10,53-36)49-16-15-27(48-11)20(3)34(50-24(7)42)23(6)35-22(5)33(18)51-39(8,9)52-35/h12-18,20,22-23,27,33-35,44H,1-11H3,(H,41,47)/t18-,20+,22+,23+,27+,33+,34-,35-,40-/m0/s1
• InChIKey: FZFTUTOQKMIXAT-AVXWJFMDSA-N
• XLogP: 5.43
• TPSA: 172.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.83
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate?

The IUPAC name of [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate (CID 124923160) is [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate.

What is the SMILES notation for [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate?

The canonical SMILES for [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate is CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H](C)[C@@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O.

What is the InChIKey of [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate?

The InChIKey is FZFTUTOQKMIXAT-AVXWJFMDSA-N. The full InChI is InChI=1S/C40H49NO12/c1-18-13-12-14-19(2)38(47)41-25-17-26(43)28-29(32(25)45)31(44)21(4)36-30(28)37(46)40(10,53-36)49-16-15-27(48-11)20(3)34(50-24(7)42)23(6)35-22(5)33(18)51-39(8,9)52-35/h12-18,20,22-23,27,33-35,44H,1-11H3,(H,41,47)/t18-,20+,22+,23+,27+,33+,34-,35-,40-/m0/s1.

What are the key properties of [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate?

[(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate has a molecular weight of 735.83 g/mol, XLogP of 5.43, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11R,12R,13S,14S,15S,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-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-heptaen-13-yl] acetate is sourced from PubChem (CID 124923160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).