(1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone

C41H48N6O8 — CID 101094630

About (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone

(1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone (PubChem CID 101094630) has the molecular formula C41H48N6O8 and a molecular weight of 752.87 g/mol. Its IUPAC name is (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone.

Molecular Properties

• Compound Name: (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone
• PubChem CID: 101094630
• Molecular Formula: C41H48N6O8
• Molecular Weight: 752.87 g/mol
• Exact Mass: 752.35
• IUPAC Name: (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone
• 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)c4nc(C)c(o4)N2C)N(C)C3=O)cc1
• InChI: InChI=1S/C41H48N6O8/c1-23-38-44-25(3)41(55-38)47(6)32(19-26-9-14-29(52-7)15-10-26)37(49)43-24(2)39(50)46(5)33-20-27-11-16-30(17-12-27)54-35-22-28(13-18-34(35)53-8)21-31(36(48)42-23)45(4)40(33)51/h9-18,22-24,31-33H,19-21H2,1-8H3,(H,42,48)(H,43,49)/t23-,24+,31+,32+,33+/m1/s1
• InChIKey: DQSRJFSXCFHHSO-MLMUASHRSA-N
• XLogP: 3.99
• TPSA: 155.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.87
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone?

The IUPAC name of (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone (CID 101094630) is (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone.

What is the SMILES notation for (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone?

The canonical SMILES for (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone 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)c4nc(C)c(o4)N2C)N(C)C3=O)cc1.

What is the InChIKey of (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone?

The InChIKey is DQSRJFSXCFHHSO-MLMUASHRSA-N. The full InChI is InChI=1S/C41H48N6O8/c1-23-38-44-25(3)41(55-38)47(6)32(19-26-9-14-29(52-7)15-10-26)37(49)43-24(2)39(50)46(5)33-20-27-11-16-30(17-12-27)54-35-22-28(13-18-34(35)53-8)21-31(36(48)42-23)45(4)40(33)51/h9-18,22-24,31-33H,19-21H2,1-8H3,(H,42,48)(H,43,49)/t23-,24+,31+,32+,33+/m1/s1.

What are the key properties of (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone?

(1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone has a molecular weight of 752.87 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone is sourced from PubChem (CID 101094630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).