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

C43H54N6O8 — CID 10581096

IUPAC(1S,4R,7S,10S,13S,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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
SMILESCCCc1ccc(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/C43H54N6O8/c1-9-10-28-11-13-29(14-12-28)21-33-40(52)46-27(4)42(54)49(7)35-22-30-15-18-32(19-16-30)57-37-24-31(17-20-36(37)56-8)23-34(48(6)43(35)55)39(51)44-25(2)38(50)45-26(3)41(53)47(33)5/h11-20,24-27,33-35H,9-10,21-23H2,1-8H3,(H,44,51)(H,45,50)(H,46,52)/t25-,26+,27+,33+,34+,35+/m1/s1
InChIKeyPTDBFDXPKYKDQL-LEOOHTRYSA-N
MW782.94 g/mol
LogP2.79
Rot. Bonds5

About (1S,4R,7S,10S,13S,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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 10581096) has the molecular formula C43H54N6O8 and a molecular weight of 782.94 g/mol. Its IUPAC name is (1S,4R,7S,10S,13S,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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 CID10581096
Molecular FormulaC43H54N6O8
Molecular Weight782.94 g/mol
Exact Mass782.40
IUPAC Name(1S,4R,7S,10S,13S,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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
SMILESCCCc1ccc(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/C43H54N6O8/c1-9-10-28-11-13-29(14-12-28)21-33-40(52)46-27(4)42(54)49(7)35-22-30-15-18-32(19-16-30)57-37-24-31(17-20-36(37)56-8)23-34(48(6)43(35)55)39(51)44-25(2)38(50)45-26(3)41(53)47(33)5/h11-20,24-27,33-35H,9-10,21-23H2,1-8H3,(H,44,51)(H,45,50)(H,46,52)/t25-,26+,27+,33+,34+,35+/m1/s1
InChIKeyPTDBFDXPKYKDQL-LEOOHTRYSA-N
XLogP2.79
TPSA166.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.94
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,4R,7S,10S,13S,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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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Related Compounds

RA Vii
CID 3034401
2,5,11,24-Tetrahydroxy-10-((4-methoxyphenyl)methyl)-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo(14.12.2.2~18,21~.1~23,27~)tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione
CID 429599
Deoxybouvardin
CID 13361282
N-(2-(3,4-Dimethoxyphenyl)ethyl)-2-(4-methoxyphenyl)acetamide
CID 4321627
RA Xii
CID 14033269
(1S,4R,7S,10S,13S,16S)-24-hydroxy-7-(hydroxymethyl)-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 14390137
(1S,4R,7S,10S,13S,16S)-7-(hydroxymethyl)-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 14390141
24-Methoxy-10-[(4-methoxyphenyl)methyl]-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 329495
Act-335827
CID 54765113
(2S)-2-amino-3-(2,6-dimethyl-4-phenylmethoxyphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 11755206
2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 44383345
CID 138550200
CID 138550200

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,10S,13S,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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 10581096) is (1S,4R,7S,10S,13S,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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 CCCc1ccc(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)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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 PTDBFDXPKYKDQL-LEOOHTRYSA-N. The full InChI is InChI=1S/C43H54N6O8/c1-9-10-28-11-13-29(14-12-28)21-33-40(52)46-27(4)42(54)49(7)35-22-30-15-18-32(19-16-30)57-37-24-31(17-20-36(37)56-8)23-34(48(6)43(35)55)39(51)44-25(2)38(50)45-26(3)41(53)47(33)5/h11-20,24-27,33-35H,9-10,21-23H2,1-8H3,(H,44,51)(H,45,50)(H,46,52)/t25-,26+,27+,33+,34+,35+/m1/s1.
What are the key properties of (1S,4R,7S,10S,13S,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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 782.94 g/mol, XLogP of 2.79, 5 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)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-propylphenyl)methyl]-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 10581096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).