(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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

C42H52N6O9 — CID 118332518

IUPAC(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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
SMILESCOc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(C)cc4OC)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/C42H52N6O9/c1-23-18-35(56-9)36-22-29(23)21-33-39(51)43-24(2)37(49)44-25(3)40(52)46(5)32(19-27-10-14-30(55-8)15-11-27)38(50)45-26(4)41(53)48(7)34(42(54)47(33)6)20-28-12-16-31(57-36)17-13-28/h10-18,22,24-26,32-34H,19-21H2,1-9H3,(H,43,51)(H,44,49)(H,45,50)/t24-,25+,26+,32+,33+,34+/m1/s1
InChIKeySDHQPWJICGBBKS-HCQCDIKSSA-N
MW784.91 g/mol
LogP2.15
Rot. Bonds4

About (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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 118332518) has the molecular formula C42H52N6O9 and a molecular weight of 784.91 g/mol. Its IUPAC name is (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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 CID118332518
Molecular FormulaC42H52N6O9
Molecular Weight784.91 g/mol
Exact Mass784.38
IUPAC Name(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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
SMILESCOc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(C)cc4OC)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/C42H52N6O9/c1-23-18-35(56-9)36-22-29(23)21-33-39(51)43-24(2)37(49)44-25(3)40(52)46(5)32(19-27-10-14-30(55-8)15-11-27)38(50)45-26(4)41(53)48(7)34(42(54)47(33)6)20-28-12-16-31(57-36)17-13-28/h10-18,22,24-26,32-34H,19-21H2,1-9H3,(H,43,51)(H,44,49)(H,45,50)/t24-,25+,26+,32+,33+,34+/m1/s1
InChIKeySDHQPWJICGBBKS-HCQCDIKSSA-N
XLogP2.15
TPSA175.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.91
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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 118332518) is (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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 COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(C)cc4OC)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]-4,7,9,13,15,26,29-heptamethyl-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 SDHQPWJICGBBKS-HCQCDIKSSA-N. The full InChI is InChI=1S/C42H52N6O9/c1-23-18-35(56-9)36-22-29(23)21-33-39(51)43-24(2)37(49)44-25(3)40(52)46(5)32(19-27-10-14-30(55-8)15-11-27)38(50)45-26(4)41(53)48(7)34(42(54)47(33)6)20-28-12-16-31(57-36)17-13-28/h10-18,22,24-26,32-34H,19-21H2,1-9H3,(H,43,51)(H,44,49)(H,45,50)/t24-,25+,26+,32+,33+,34+/m1/s1.
What are the key properties of (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,26,29-heptamethyl-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 784.91 g/mol, XLogP of 2.15, 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]-4,7,9,13,15,26,29-heptamethyl-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 118332518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).