[(7S,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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

C47H56N2O12 — CID 171140889

About [(7S,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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 171140889) has the molecular formula C47H56N2O12 and a molecular weight of 840.97 g/mol. Its IUPAC name is [(7S,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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: 171140889
• Molecular Formula: C47H56N2O12
• Molecular Weight: 840.97 g/mol
• Exact Mass: 840.38
• IUPAC Name: [(7S,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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(Nc2cccc(C)c2)=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/C47H56N2O12/c1-22-15-13-18-30(21-22)48-35-36-39(53)33-32(38(35)52)34-43(26(5)37(33)51)61-47(11,44(34)54)57-20-19-31(56-12)25(4)41(58-29(8)50)28(7)42-27(6)40(59-46(9,10)60-42)23(2)16-14-17-24(3)45(55)49-36/h13-21,23,25,27-28,31,40-42,48,51H,1-12H3,(H,49,55)/t23-,25+,27+,28+,31-,40+,41+,42+,47-/m0/s1
• InChIKey: QTVVOIBACOUVOE-HXSQUXRHSA-N
• XLogP: 7.18
• TPSA: 185.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.97
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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 171140889) is [(7S,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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(Nc2cccc(C)c2)=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,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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 QTVVOIBACOUVOE-HXSQUXRHSA-N. The full InChI is InChI=1S/C47H56N2O12/c1-22-15-13-18-30(21-22)48-35-36-39(53)33-32(38(35)52)34-43(26(5)37(33)51)61-47(11,44(34)54)57-20-19-31(56-12)25(4)41(58-29(8)50)28(7)42-27(6)40(59-46(9,10)60-42)23(2)16-14-17-24(3)45(55)49-36/h13-21,23,25,27-28,31,40-42,48,51H,1-12H3,(H,49,55)/t23-,25+,27+,28+,31-,40+,41+,42+,47-/m0/s1.

What are the key properties of [(7S,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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 840.97 g/mol, XLogP of 7.18, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S,12R,13R,14S,15R,19R,20S,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-(3-methylanilino)-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 171140889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).