(1S,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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

C41H50N6O8 — CID 21456712

About (1S,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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 21456712) has the molecular formula C41H50N6O8 and a molecular weight of 754.89 g/mol. Its IUPAC name is (1S,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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: 21456712
• Molecular Formula: C41H50N6O8
• Molecular Weight: 754.89 g/mol
• Exact Mass: 754.37
• IUPAC Name: (1S,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1C(=O)N(C)[C@@H](C2)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2ccc(C)cc2)C(=O)N[C@H](C)C(=O)N1C
• InChI: InChI=1S/C41H50N6O8/c1-23-9-11-27(12-10-23)19-31-38(50)44-26(4)40(52)47(7)33-20-28-13-16-30(17-14-28)55-35-22-29(15-18-34(35)54-8)21-32(46(6)41(33)53)37(49)42-24(2)36(48)43-25(3)39(51)45(31)5/h9-18,22,24-26,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t24-,25+,26+,31+,32-,33-/m0/s1
• InChIKey: UZTVEMIDVVUJDQ-RLWYSSEZSA-N
• XLogP: 2.15
• TPSA: 166.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.89
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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 21456712) is (1S,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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 COc1ccc2cc1Oc1ccc(cc1)C[C@H]1C(=O)N(C)[C@@H](C2)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2ccc(C)cc2)C(=O)N[C@H](C)C(=O)N1C.

What is the InChIKey of (1S,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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 UZTVEMIDVVUJDQ-RLWYSSEZSA-N. The full InChI is InChI=1S/C41H50N6O8/c1-23-9-11-27(12-10-23)19-31-38(50)44-26(4)40(52)47(7)33-20-28-13-16-30(17-14-28)55-35-22-29(15-18-34(35)54-8)21-32(46(6)41(33)53)37(49)42-24(2)36(48)43-25(3)39(51)45(31)5/h9-18,22,24-26,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t24-,25+,26+,31+,32-,33-/m0/s1.

What are the key properties of (1S,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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 754.89 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)methyl]-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 21456712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).