(1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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

C42H50N6O8 — CID 10557096

IUPAC(1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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
SMILESC=Cc1ccc(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)C(=O)N2C)N(C)C3=O)cc1
InChIInChI=1S/C42H50N6O8/c1-9-27-10-12-28(13-11-27)20-32-39(51)45-26(4)41(53)48(7)34-21-29-14-17-31(18-15-29)56-36-23-30(16-19-35(36)55-8)22-33(47(6)42(34)54)38(50)43-24(2)37(49)44-25(3)40(52)46(32)5/h9-19,23-26,32-34H,1,20-22H2,2-8H3,(H,43,50)(H,44,49)(H,45,51)/t24-,25+,26+,32+,33+,34+/m1/s1
InChIKeyOBPFBFZXNJKPLS-HCQCDIKSSA-N
MW766.90 g/mol
LogP2.48
Rot. Bonds4

About (1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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 10557096) has the molecular formula C42H50N6O8 and a molecular weight of 766.90 g/mol. Its IUPAC name is (1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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 CID10557096
Molecular FormulaC42H50N6O8
Molecular Weight766.90 g/mol
Exact Mass766.37
IUPAC Name(1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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
SMILESC=Cc1ccc(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)C(=O)N2C)N(C)C3=O)cc1
InChIInChI=1S/C42H50N6O8/c1-9-27-10-12-28(13-11-27)20-32-39(51)45-26(4)41(53)48(7)34-21-29-14-17-31(18-15-29)56-36-23-30(16-19-35(36)55-8)22-33(47(6)42(34)54)38(50)43-24(2)37(49)44-25(3)40(52)46(32)5/h9-19,23-26,32-34H,1,20-22H2,2-8H3,(H,43,50)(H,44,49)(H,45,51)/t24-,25+,26+,32+,33+,34+/m1/s1
InChIKeyOBPFBFZXNJKPLS-HCQCDIKSSA-N
XLogP2.48
TPSA166.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.90
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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 10557096) is (1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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 C=Cc1ccc(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)C(=O)N2C)N(C)C3=O)cc1.
What is the InChIKey of (1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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 OBPFBFZXNJKPLS-HCQCDIKSSA-N. The full InChI is InChI=1S/C42H50N6O8/c1-9-27-10-12-28(13-11-27)20-32-39(51)45-26(4)41(53)48(7)34-21-29-14-17-31(18-15-29)56-36-23-30(16-19-35(36)55-8)22-33(47(6)42(34)54)38(50)43-24(2)37(49)44-25(3)40(52)46(32)5/h9-19,23-26,32-34H,1,20-22H2,2-8H3,(H,43,50)(H,44,49)(H,45,51)/t24-,25+,26+,32+,33+,34+/m1/s1.
What are the key properties of (1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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 766.90 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,10S,13S,16S)-10-[(4-ethenylphenyl)methyl]-24-methoxy-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 10557096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).