2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid

C42H50N6O11 — CID 45270258

IUPAC2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid
SMILESCOc1ccc(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](CC(=O)O)C(=O)N2C)N(C)C3=O)cc1
InChIInChI=1S/C42H50N6O11/c1-23-37(51)45-30(22-36(49)50)41(55)46(3)31(18-25-8-13-28(57-6)14-9-25)39(53)44-24(2)40(54)48(5)33-19-26-10-15-29(16-11-26)59-35-21-27(12-17-34(35)58-7)20-32(38(52)43-23)47(4)42(33)56/h8-17,21,23-24,30-33H,18-20,22H2,1-7H3,(H,43,52)(H,44,53)(H,45,51)(H,49,50)/t23-,24+,30+,31+,32+,33+/m1/s1
InChIKeyBTPBRNRPIVLSPW-YQPHQQCRSA-N
MW814.89 g/mol
LogP1.30
Rot. Bonds6

About 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid

2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid (PubChem CID 45270258) has the molecular formula C42H50N6O11 and a molecular weight of 814.89 g/mol. Its IUPAC name is 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid
PubChem CID45270258
Molecular FormulaC42H50N6O11
Molecular Weight814.89 g/mol
Exact Mass814.35
IUPAC Name2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid
SMILESCOc1ccc(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](CC(=O)O)C(=O)N2C)N(C)C3=O)cc1
InChIInChI=1S/C42H50N6O11/c1-23-37(51)45-30(22-36(49)50)41(55)46(3)31(18-25-8-13-28(57-6)14-9-25)39(53)44-24(2)40(54)48(5)33-19-26-10-15-29(16-11-26)59-35-21-27(12-17-34(35)58-7)20-32(38(52)43-23)47(4)42(33)56/h8-17,21,23-24,30-33H,18-20,22H2,1-7H3,(H,43,52)(H,44,53)(H,45,51)(H,49,50)/t23-,24+,30+,31+,32+,33+/m1/s1
InChIKeyBTPBRNRPIVLSPW-YQPHQQCRSA-N
XLogP1.30
TPSA213.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.89
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid?
The IUPAC name of 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid (CID 45270258) is 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid is COc1ccc(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](CC(=O)O)C(=O)N2C)N(C)C3=O)cc1.
What is the InChIKey of 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid?
The InChIKey is BTPBRNRPIVLSPW-YQPHQQCRSA-N. The full InChI is InChI=1S/C42H50N6O11/c1-23-37(51)45-30(22-36(49)50)41(55)46(3)31(18-25-8-13-28(57-6)14-9-25)39(53)44-24(2)40(54)48(5)33-19-26-10-15-29(16-11-26)59-35-21-27(12-17-34(35)58-7)20-32(38(52)43-23)47(4)42(33)56/h8-17,21,23-24,30-33H,18-20,22H2,1-7H3,(H,43,52)(H,44,53)(H,45,51)(H,49,50)/t23-,24+,30+,31+,32+,33+/m1/s1.
What are the key properties of 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid?
2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid has a molecular weight of 814.89 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid is sourced from PubChem (CID 45270258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).