1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate

C39H53NO5 — CID 54584041

IUPAC1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
SMILESCO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)OCc2ccccc2)cc13
InChIInChI=1S/C39H53NO5/c1-43-39-23-12-11-22-38(39)24-25-40(28-30-16-13-17-30)35(39)26-32-20-21-33(27-34(32)38)45-37(42)19-10-5-3-2-4-9-18-36(41)44-29-31-14-7-6-8-15-31/h6-8,14-15,20-21,27,30,35H,2-5,9-13,16-19,22-26,28-29H2,1H3/t35-,38+,39-/m1/s1
InChIKeyOVPROZAAWKHKOP-GFMHJGOASA-N
MW615.86 g/mol
LogP8.08
Rot. Bonds15

About 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate

1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate (PubChem CID 54584041) has the molecular formula C39H53NO5 and a molecular weight of 615.86 g/mol. Its IUPAC name is 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate.

Molecular Properties

Compound Name1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
PubChem CID54584041
Molecular FormulaC39H53NO5
Molecular Weight615.86 g/mol
Exact Mass615.39
IUPAC Name1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
SMILESCO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)OCc2ccccc2)cc13
InChIInChI=1S/C39H53NO5/c1-43-39-23-12-11-22-38(39)24-25-40(28-30-16-13-17-30)35(39)26-32-20-21-33(27-34(32)38)45-37(42)19-10-5-3-2-4-9-18-36(41)44-29-31-14-7-6-8-15-31/h6-8,14-15,20-21,27,30,35H,2-5,9-13,16-19,22-26,28-29H2,1H3/t35-,38+,39-/m1/s1
InChIKeyOVPROZAAWKHKOP-GFMHJGOASA-N
XLogP8.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate with MolForge

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Related Compounds

bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
CID 9897164
Myrophine
CID 5362457
bis-((-)-N-propargylmorphinan-3-yl) sebacoylate
CID 44406704
bis[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
CID 11204993
bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] nonanedioate
CID 11262815
bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate
CID 11308721
10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 1-O-methyl decanedioate
CID 11364225
10-{[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-yl]oxy}-10-oxodecanoic acid
CID 11677662
bis-((-)-N-[(S)-tetrahydrofurfuryl]morphinan-3-yl) sebacoylate
CID 44406657
10-{[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-yl]oxy}-10-oxodecanoic acid
CID 44406696
1-phenyl 10-((-)-N-cyclobutylmethylmorphinan-3-yl) sebacoylate
CID 44406724
1-((-)-N-cyclopropylmethylmorphinan-3-yl) 10-(N-cyclobutylmethylmorphinan-3-yl) sebacoylate
CID 44406732

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?
The IUPAC name of 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate (CID 54584041) is 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate.
What is the SMILES notation for 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?
The canonical SMILES for 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate is CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)OCc2ccccc2)cc13.
What is the InChIKey of 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?
The InChIKey is OVPROZAAWKHKOP-GFMHJGOASA-N. The full InChI is InChI=1S/C39H53NO5/c1-43-39-23-12-11-22-38(39)24-25-40(28-30-16-13-17-30)35(39)26-32-20-21-33(27-34(32)38)45-37(42)19-10-5-3-2-4-9-18-36(41)44-29-31-14-7-6-8-15-31/h6-8,14-15,20-21,27,30,35H,2-5,9-13,16-19,22-26,28-29H2,1H3/t35-,38+,39-/m1/s1.
What are the key properties of 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?
1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate has a molecular weight of 615.86 g/mol, XLogP of 8.08, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 10-O-[(1S,9R,10S)-17-(cyclobutylmethyl)-10-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate is sourced from PubChem (CID 54584041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).