(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone

C41H50N6O7S2 — CID 15297268

About (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone

(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone (PubChem CID 15297268) has the molecular formula C41H50N6O7S2 and a molecular weight of 803.02 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-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone.

Molecular Properties

• Compound Name: (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone
• PubChem CID: 15297268
• Molecular Formula: C41H50N6O7S2
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.32
• IUPAC Name: (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone
• SMILES: COc1ccc(C[C@H]2C(=S)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=S)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1
• InChI: InChI=1S/C41H50N6O7S2/c1-23-37(55)43-24(2)39(49)46(5)32(19-26-9-14-29(52-7)15-10-26)38(56)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)21-31(36(48)42-23)45(4)41(33)51/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,48)(H,43,55)(H,44,56)/t23-,24+,25+,31+,32+,33+/m1/s1
• InChIKey: UDTKNBIHPACFPM-FEZMQHRXSA-N
• XLogP: 3.45
• TPSA: 141.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone?

The IUPAC name of (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone (CID 15297268) is (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(sulfanylidene)-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-2,8,14,30-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-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone?

The canonical SMILES for (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone is COc1ccc(C[C@H]2C(=S)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=S)N[C@@H](C)C(=O)N2C)N(C)C3=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-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone?

The InChIKey is UDTKNBIHPACFPM-FEZMQHRXSA-N. The full InChI is InChI=1S/C41H50N6O7S2/c1-23-37(55)43-24(2)39(49)46(5)32(19-26-9-14-29(52-7)15-10-26)38(56)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)21-31(36(48)42-23)45(4)41(33)51/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,48)(H,43,55)(H,44,56)/t23-,24+,25+,31+,32+,33+/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-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone?

(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone has a molecular weight of 803.02 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-5,11-bis(sulfanylidene)-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-2,8,14,30-tetrone is sourced from PubChem (CID 15297268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).