(1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone

C41H48N6O8 — CID 11400001

IUPAC(1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone
SMILESCOc1ccc(C[C@H]2c3nc(C)c(o3)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/C41H48N6O8/c1-23-36(48)43-24(2)39(50)46(5)32(19-26-9-14-29(52-7)15-10-26)38-44-25(3)41(55-38)47(6)33-20-27-11-16-30(17-12-27)54-35-22-28(13-18-34(35)53-8)21-31(37(49)42-23)45(4)40(33)51/h9-18,22-24,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)/t23-,24+,31+,32+,33+/m1/s1
InChIKeyIZNXVCBUCUZVKY-MLMUASHRSA-N
MW752.87 g/mol
LogP3.99
Rot. Bonds4

About (1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone

(1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone (PubChem CID 11400001) has the molecular formula C41H48N6O8 and a molecular weight of 752.87 g/mol. Its IUPAC name is (1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone.

Molecular Properties

Compound Name(1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone
PubChem CID11400001
Molecular FormulaC41H48N6O8
Molecular Weight752.87 g/mol
Exact Mass752.35
IUPAC Name(1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone
SMILESCOc1ccc(C[C@H]2c3nc(C)c(o3)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/C41H48N6O8/c1-23-36(48)43-24(2)39(50)46(5)32(19-26-9-14-29(52-7)15-10-26)38-44-25(3)41(55-38)47(6)33-20-27-11-16-30(17-12-27)54-35-22-28(13-18-34(35)53-8)21-31(37(49)42-23)45(4)40(33)51/h9-18,22-24,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)/t23-,24+,31+,32+,33+/m1/s1
InChIKeyIZNXVCBUCUZVKY-MLMUASHRSA-N
XLogP3.99
TPSA155.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.87
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone with MolForge

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Related Compounds

(1S,4R,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22,34-dioxa-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.15,8.123,27]tetratriaconta-5,7,18,20,23,25,27(31),32-octaene-2,11,14,30-tetrone
CID 101094630
(1S,4S,7R,10R,13R,16S)-24-methoxy-4,7,9,13,15,29-hexamethyl-10-[(4-methylphenyl)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 21456712
(1S,4R,7R,10R,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 162972963
(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(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-2,8,14,30-tetrone
CID 15297268
(1R,4R,7S,10S,13S,16S)-7-[(1R)-1-hydroxyethyl]-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 163001016
(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-7-propyl-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 45273752
(1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-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 163001017
(1S,4R,10S,13S,16S,19S)-27-methoxy-13-[(4-methoxyphenyl)methyl]-4,12,16,18,32-pentamethyl-25-oxa-3,6,12,15,18,32-hexazapentacyclo[17.12.2.221,24.126,30.06,10]hexatriaconta-21,23,26,28,30(34),35-hexaene-2,5,7,11,14,17,33-heptone
CID 15735834
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
(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
methyl 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]acetate
CID 45268572
(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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone?
The IUPAC name of (1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone (CID 11400001) is (1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone.
What is the SMILES notation for (1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone?
The canonical SMILES for (1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone is COc1ccc(C[C@H]2c3nc(C)c(o3)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,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone?
The InChIKey is IZNXVCBUCUZVKY-MLMUASHRSA-N. The full InChI is InChI=1S/C41H48N6O8/c1-23-36(48)43-24(2)39(50)46(5)32(19-26-9-14-29(52-7)15-10-26)38-44-25(3)41(55-38)47(6)33-20-27-11-16-30(17-12-27)54-35-22-28(13-18-34(35)53-8)21-31(37(49)42-23)45(4)40(33)51/h9-18,22-24,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)/t23-,24+,31+,32+,33+/m1/s1.
What are the key properties of (1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone?
(1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone has a molecular weight of 752.87 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10S,13R,16S)-21-methoxy-7-[(4-methoxyphenyl)methyl]-2,4,8,10,13,30-hexamethyl-23,34-dioxa-2,5,8,11,14,30-hexazapentacyclo[14.12.2.224,27.13,6.118,22]tetratriaconta-3,5,18(33),19,21,24,26,31-octaene-9,12,15,29-tetrone is sourced from PubChem (CID 11400001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).