(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone

C41H52N6O7S — CID 102370605

About (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone

(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone (PubChem CID 102370605) has the molecular formula C41H52N6O7S and a molecular weight of 772.97 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-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone.

Molecular Properties

• Compound Name: (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone
• PubChem CID: 102370605
• Molecular Formula: C41H52N6O7S
• Molecular Weight: 772.97 g/mol
• Exact Mass: 772.36
• IUPAC Name: (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone
• SMILES: COc1ccc(C[C@H]2C3N[C@@H](C)C(=O)N(C)[C@H]4Cc5ccc(cc5)Oc5cc(ccc5OC)C[C@@H](C(N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)S3)N(C)C4=O)cc1
• InChI: InChI=1S/C41H52N6O7S/c1-23-36(48)42-24(2)39(49)45(4)31(19-26-9-14-29(52-7)15-10-26)38-44-25(3)40(50)47(6)33-20-27-11-16-30(17-12-27)54-35-22-28(13-18-34(35)53-8)21-32(37(43-23)55-38)46(5)41(33)51/h9-18,22-25,31-33,37-38,43-44H,19-21H2,1-8H3,(H,42,48)/t23-,24+,25+,31+,32+,33+,37?,38?/m1/s1
• InChIKey: NWTAPAQCNNJADX-POTCXOJZSA-N
• XLogP: 3.19
• TPSA: 141.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.97
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
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-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone?

The IUPAC name of (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone (CID 102370605) is (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone.

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-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone?

The canonical SMILES for (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone is COc1ccc(C[C@H]2C3N[C@@H](C)C(=O)N(C)[C@H]4Cc5ccc(cc5)Oc5cc(ccc5OC)C[C@@H](C(N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)S3)N(C)C4=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-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone?

The InChIKey is NWTAPAQCNNJADX-POTCXOJZSA-N. The full InChI is InChI=1S/C41H52N6O7S/c1-23-36(48)42-24(2)39(49)45(4)31(19-26-9-14-29(52-7)15-10-26)38-44-25(3)40(50)47(6)33-20-27-11-16-30(17-12-27)54-35-22-28(13-18-34(35)53-8)21-32(37(43-23)55-38)46(5)41(33)51/h9-18,22-25,31-33,37-38,43-44H,19-21H2,1-8H3,(H,42,48)/t23-,24+,25+,31+,32+,33+,37?,38?/m1/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-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone?

(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone has a molecular weight of 772.97 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 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-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone is sourced from PubChem (CID 102370605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).