(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

C47H61N7O9 — CID 11766142

About (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone (PubChem CID 11766142) has the molecular formula C47H61N7O9 and a molecular weight of 868.05 g/mol. Its IUPAC name is (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone.

Molecular Properties

• Compound Name: (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
• PubChem CID: 11766142
• Molecular Formula: C47H61N7O9
• Molecular Weight: 868.05 g/mol
• Exact Mass: 867.45
• IUPAC Name: (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
• SMILES: COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N(CCN4CCCC4)[C@@H](C)C(=O)N2C)N(C)C3=O)cc1
• InChI: InChI=1S/C47H61N7O9/c1-29-44(57)52(6)39-26-33-13-18-36(19-14-33)63-41-28-34(15-20-40(41)62-8)27-38(51(5)47(39)60)43(56)49-30(2)45(58)54(24-23-53-21-9-10-22-53)31(3)46(59)50(4)37(42(55)48-29)25-32-11-16-35(61-7)17-12-32/h11-20,28-31,37-39H,9-10,21-27H2,1-8H3,(H,48,55)(H,49,56)/t29-,30+,31-,37-,38-,39-/m0/s1
• InChIKey: KMCRBFCYEARWAU-ZMROITMMSA-N
• XLogP: 2.65
• TPSA: 170.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	868.05
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?

The IUPAC name of (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone (CID 11766142) is (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone.

What is the SMILES notation for (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?

The canonical SMILES for (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone is COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N(CCN4CCCC4)[C@@H](C)C(=O)N2C)N(C)C3=O)cc1.

What is the InChIKey of (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?

The InChIKey is KMCRBFCYEARWAU-ZMROITMMSA-N. The full InChI is InChI=1S/C47H61N7O9/c1-29-44(57)52(6)39-26-33-13-18-36(19-14-33)63-41-28-34(15-20-40(41)62-8)27-38(51(5)47(39)60)43(56)49-30(2)45(58)54(24-23-53-21-9-10-22-53)31(3)46(59)50(4)37(42(55)48-29)25-32-11-16-35(61-7)17-12-32/h11-20,28-31,37-39H,9-10,21-27H2,1-8H3,(H,48,55)(H,49,56)/t29-,30+,31-,37-,38-,39-/m0/s1.

What are the key properties of (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?

(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone has a molecular weight of 868.05 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-6-(2-pyrrolidin-1-ylethyl)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone is sourced from PubChem (CID 11766142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).