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

C42H52N6O10 — CID 163001017

About (1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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 163001017) has the molecular formula C42H52N6O10 and a molecular weight of 800.91 g/mol. Its IUPAC name is (1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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: 163001017
• Molecular Formula: C42H52N6O10
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.37
• IUPAC Name: (1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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[C@H]([C@H](C)O)C(=O)N2C)N(C)C3=O)cc1
• InChI: InChI=1S/C42H52N6O10/c1-23-37(50)45-36(25(3)49)42(55)47(5)31(19-26-9-14-29(56-7)15-10-26)39(52)44-24(2)40(53)48(6)33-20-27-11-16-30(17-12-27)58-35-22-28(13-18-34(35)57-8)21-32(38(51)43-23)46(4)41(33)54/h9-18,22-25,31-33,36,49H,19-21H2,1-8H3,(H,43,51)(H,44,52)(H,45,50)/t23-,24+,25+,31+,32+,33+,36-/m1/s1
• InChIKey: NEDDNXXIOBMBCV-DGDJXHSJSA-N
• XLogP: 1.21
• TPSA: 196.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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 163001017) is (1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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[C@H]([C@H](C)O)C(=O)N2C)N(C)C3=O)cc1.

What is the InChIKey of (1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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 NEDDNXXIOBMBCV-DGDJXHSJSA-N. The full InChI is InChI=1S/C42H52N6O10/c1-23-37(50)45-36(25(3)49)42(55)47(5)31(19-26-9-14-29(56-7)15-10-26)39(52)44-24(2)40(53)48(6)33-20-27-11-16-30(17-12-27)58-35-22-28(13-18-34(35)57-8)21-32(38(51)43-23)46(4)41(33)54/h9-18,22-25,31-33,36,49H,19-21H2,1-8H3,(H,43,51)(H,44,52)(H,45,50)/t23-,24+,25+,31+,32+,33+,36-/m1/s1.

What are the key properties of (1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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 800.91 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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 163001017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).