(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

C43H54N6O9 — CID 45273752

IUPAC(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
SMILESCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C1=O
InChIInChI=1S/C43H54N6O9/c1-9-10-32-42(54)47(4)33(21-27-11-16-30(56-7)17-12-27)40(52)45-26(3)41(53)49(6)35-22-28-13-18-31(19-14-28)58-37-24-29(15-20-36(37)57-8)23-34(48(5)43(35)55)39(51)44-25(2)38(50)46-32/h11-20,24-26,32-35H,9-10,21-23H2,1-8H3,(H,44,51)(H,45,52)(H,46,50)/t25-,26+,32+,33+,34+,35+/m1/s1
InChIKeyBIMADPBLZZQYPJ-FWDAJSCBSA-N
MW798.94 g/mol
LogP2.63
Rot. Bonds6

About (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

(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 (PubChem CID 45273752) has the molecular formula C43H54N6O9 and a molecular weight of 798.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45273752
Molecular FormulaC43H54N6O9
Molecular Weight798.94 g/mol
Exact Mass798.40
IUPAC Name(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
SMILESCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C1=O
InChIInChI=1S/C43H54N6O9/c1-9-10-32-42(54)47(4)33(21-27-11-16-30(56-7)17-12-27)40(52)45-26(3)41(53)49(6)35-22-28-13-18-31(19-14-28)58-37-24-29(15-20-36(37)57-8)23-34(48(5)43(35)55)39(51)44-25(2)38(50)46-32/h11-20,24-26,32-35H,9-10,21-23H2,1-8H3,(H,44,51)(H,45,52)(H,46,50)/t25-,26+,32+,33+,34+,35+/m1/s1
InChIKeyBIMADPBLZZQYPJ-FWDAJSCBSA-N
XLogP2.63
TPSA175.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.94
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 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]-4,9,13,15,29-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C1=O.
What is the InChIKey of (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?
The InChIKey is BIMADPBLZZQYPJ-FWDAJSCBSA-N. The full InChI is InChI=1S/C43H54N6O9/c1-9-10-32-42(54)47(4)33(21-27-11-16-30(56-7)17-12-27)40(52)45-26(3)41(53)49(6)35-22-28-13-18-31(19-14-28)58-37-24-29(15-20-36(37)57-8)23-34(48(5)43(35)55)39(51)44-25(2)38(50)46-32/h11-20,24-26,32-35H,9-10,21-23H2,1-8H3,(H,44,51)(H,45,52)(H,46,50)/t25-,26+,32+,33+,34+,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 798.94 g/mol, XLogP of 2.63, 6 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]-4,9,13,15,29-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 is sourced from PubChem (CID 45273752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).