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

C41H50N6O8S — CID 10010497

IUPAC(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-11-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-2,5,8,14,30-pentone
SMILESCOc1ccc(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(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1
InChIInChI=1S/C41H50N6O8S/c1-23-36(48)43-24(2)39(50)46(5)32(19-26-9-14-29(53-7)15-10-26)38(56)44-25(3)40(51)47(6)33-20-27-11-16-30(17-12-27)55-35-22-28(13-18-34(35)54-8)21-31(37(49)42-23)45(4)41(33)52/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,56)/t23-,24+,25+,31+,32+,33+/m1/s1
InChIKeyPWUIALNCUJNPOB-FEZMQHRXSA-N
MW786.95 g/mol
LogP2.65
Rot. Bonds4

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

(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-11-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-2,5,8,14,30-pentone (PubChem CID 10010497) has the molecular formula C41H50N6O8S and a molecular weight of 786.95 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-11-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-2,5,8,14,30-pentone.

Molecular Properties

Compound Name(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-11-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-2,5,8,14,30-pentone
PubChem CID10010497
Molecular FormulaC41H50N6O8S
Molecular Weight786.95 g/mol
Exact Mass786.34
IUPAC Name(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-11-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-2,5,8,14,30-pentone
SMILESCOc1ccc(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(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1
InChIInChI=1S/C41H50N6O8S/c1-23-36(48)43-24(2)39(50)46(5)32(19-26-9-14-29(53-7)15-10-26)38(56)44-25(3)40(51)47(6)33-20-27-11-16-30(17-12-27)55-35-22-28(13-18-34(35)54-8)21-31(37(49)42-23)45(4)41(33)52/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,56)/t23-,24+,25+,31+,32+,33+/m1/s1
InChIKeyPWUIALNCUJNPOB-FEZMQHRXSA-N
XLogP2.65
TPSA158.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.95
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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-11-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-2,5,8,14,30-pentone?
The IUPAC name of (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-11-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-2,5,8,14,30-pentone (CID 10010497) is (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-11-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-2,5,8,14,30-pentone.
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-11-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-2,5,8,14,30-pentone?
The canonical SMILES for (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-11-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-2,5,8,14,30-pentone 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(=O)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-11-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-2,5,8,14,30-pentone?
The InChIKey is PWUIALNCUJNPOB-FEZMQHRXSA-N. The full InChI is InChI=1S/C41H50N6O8S/c1-23-36(48)43-24(2)39(50)46(5)32(19-26-9-14-29(53-7)15-10-26)38(56)44-25(3)40(51)47(6)33-20-27-11-16-30(17-12-27)55-35-22-28(13-18-34(35)54-8)21-31(37(49)42-23)45(4)41(33)52/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(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-11-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-2,5,8,14,30-pentone?
(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-11-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-2,5,8,14,30-pentone has a molecular weight of 786.95 g/mol, XLogP of 2.65, 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-11-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-2,5,8,14,30-pentone is sourced from PubChem (CID 10010497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).