1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate

C29H41NO8 — CID 91006277

IUPAC1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate
SMILESCCCCN1CCc2cc3c(cc2C2C(OC(=O)C(O)(CCC(C)C)CC(=O)OC)C(OC)=CC21)OCO3
InChIInChI=1S/C29H41NO8/c1-6-7-11-30-12-9-19-13-22-23(37-17-36-22)14-20(19)26-21(30)15-24(34-4)27(26)38-28(32)29(33,10-8-18(2)3)16-25(31)35-5/h13-15,18,21,26-27,33H,6-12,16-17H2,1-5H3
InChIKeyBSIGEZUHHQYESU-UHFFFAOYSA-N
MW531.65 g/mol
LogP3.71
Rot. Bonds11

About 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate

1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate (PubChem CID 91006277) has the molecular formula C29H41NO8 and a molecular weight of 531.65 g/mol. Its IUPAC name is 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate.

Molecular Properties

Compound Name1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate
PubChem CID91006277
Molecular FormulaC29H41NO8
Molecular Weight531.65 g/mol
Exact Mass531.28
IUPAC Name1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate
SMILESCCCCN1CCc2cc3c(cc2C2C(OC(=O)C(O)(CCC(C)C)CC(=O)OC)C(OC)=CC21)OCO3
InChIInChI=1S/C29H41NO8/c1-6-7-11-30-12-9-19-13-22-23(37-17-36-22)14-20(19)26-21(30)15-24(34-4)27(26)38-28(32)29(33,10-8-18(2)3)16-25(31)35-5/h13-15,18,21,26-27,33H,6-12,16-17H2,1-5H3
InChIKeyBSIGEZUHHQYESU-UHFFFAOYSA-N
XLogP3.71
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate with MolForge

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Related Compounds

1-O-[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate
CID 5316562
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-methylpentyl)butanedioate
CID 15287242
1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(5-methylhexyl)butanedioate
CID 163103890
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-propylbutanedioate
CID 24879497
(3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid
CID 10028974
1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 155468450
1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 14368099
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 5458297
1-O-[(2S,3R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 138107280
1-O-[(1S,18E,20S)-19-methoxy-5,7-dioxa-13-azatetracyclo[11.7.1.02,10.04,8]henicosa-2,4(8),9,18-tetraen-20-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 139355395
hydron;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 118343074
4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate
CID 44547247

Frequently Asked Questions

What is the IUPAC name of 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate?
The IUPAC name of 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate (CID 91006277) is 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate.
What is the SMILES notation for 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate?
The canonical SMILES for 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate is CCCCN1CCc2cc3c(cc2C2C(OC(=O)C(O)(CCC(C)C)CC(=O)OC)C(OC)=CC21)OCO3.
What is the InChIKey of 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate?
The InChIKey is BSIGEZUHHQYESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO8/c1-6-7-11-30-12-9-19-13-22-23(37-17-36-22)14-20(19)26-21(30)15-24(34-4)27(26)38-28(32)29(33,10-8-18(2)3)16-25(31)35-5/h13-15,18,21,26-27,33H,6-12,16-17H2,1-5H3.
What are the key properties of 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate?
1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate has a molecular weight of 531.65 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate is sourced from PubChem (CID 91006277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).