(1S,4S,7R,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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

C41H50N6O10 — CID 166640134

About (1S,4S,7R,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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 166640134) has the molecular formula C41H50N6O10 and a molecular weight of 786.88 g/mol. Its IUPAC name is (1S,4S,7R,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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: 166640134
• Molecular Formula: C41H50N6O10
• Molecular Weight: 786.88 g/mol
• Exact Mass: 786.36
• IUPAC Name: (1S,4S,7R,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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(O)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1
• InChI: InChI=1S/C41H50N6O10/c1-22-36(49)43-23(2)39(52)45(4)30(19-25-9-14-28(55-7)15-10-25)37(50)44-24(3)40(53)46(5)31-20-26-11-16-29(17-12-26)57-33-21-27(13-18-32(33)56-8)35(48)34(38(51)42-22)47(6)41(31)54/h9-18,21-24,30-31,34-35,48H,19-20H2,1-8H3,(H,42,51)(H,43,49)(H,44,50)/t22-,23+,24+,30-,31-,34-,35?/m0/s1
• InChIKey: SBXOCFQJHBHXMM-LNEUMCTNSA-N
• XLogP: 1.34
• TPSA: 196.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.88
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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 166640134) is (1S,4S,7R,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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(O)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1.

What is the InChIKey of (1S,4S,7R,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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 SBXOCFQJHBHXMM-LNEUMCTNSA-N. The full InChI is InChI=1S/C41H50N6O10/c1-22-36(49)43-23(2)39(52)45(4)30(19-25-9-14-28(55-7)15-10-25)37(50)44-24(3)40(53)46(5)31-20-26-11-16-29(17-12-26)57-33-21-27(13-18-32(33)56-8)35(48)34(38(51)42-22)47(6)41(31)54/h9-18,21-24,30-31,34-35,48H,19-20H2,1-8H3,(H,42,51)(H,43,49)(H,44,50)/t22-,23+,24+,30-,31-,34-,35?/m0/s1.

What are the key properties of (1S,4S,7R,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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 786.88 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7R,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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 166640134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).