[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate

C39H50N2O6S — CID 89211154

IUPAC[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CNC(=O)[C@H](N)Cc3ccc(O)cc3)c2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C39H50N2O6S/c1-6-36(4)19-31(37(5)23(2)18-39-22-38(35(37)39,15-14-30(39)43)24(3)33(36)45)47-32(44)21-48-28-9-7-8-26(16-28)20-41-34(46)29(40)17-25-10-12-27(42)13-11-25/h6-13,16,23-24,29,31,33,35,42,45H,1,14-15,17-22,40H2,2-5H3,(H,41,46)/t23?,24-,29+,31+,33-,35?,36+,37?,38?,39?/m0/s1
InChIKeyAEERBMOBXLBJCV-ZBBQYGCVSA-N
MW674.90 g/mol
LogP5.58
Rot. Bonds10

About [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate

[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate (PubChem CID 89211154) has the molecular formula C39H50N2O6S and a molecular weight of 674.90 g/mol. Its IUPAC name is [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate
PubChem CID89211154
Molecular FormulaC39H50N2O6S
Molecular Weight674.90 g/mol
Exact Mass674.34
IUPAC Name[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CNC(=O)[C@H](N)Cc3ccc(O)cc3)c2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C39H50N2O6S/c1-6-36(4)19-31(37(5)23(2)18-39-22-38(35(37)39,15-14-30(39)43)24(3)33(36)45)47-32(44)21-48-28-9-7-8-26(16-28)20-41-34(46)29(40)17-25-10-12-27(42)13-11-25/h6-13,16,23-24,29,31,33,35,42,45H,1,14-15,17-22,40H2,2-5H3,(H,41,46)/t23?,24-,29+,31+,33-,35?,36+,37?,38?,39?/m0/s1
InChIKeyAEERBMOBXLBJCV-ZBBQYGCVSA-N
XLogP5.58
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.90
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate with MolForge

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Related Compounds

[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate
CID 25160443
[(1S,8R,9R,11S,12S,13R,14R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] N-cyclohexyloxycarbonylcarbamate
CID 89359282
[(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 122692723
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate
CID 142411302
(1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one
CID 89358679
carbonic acid;[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate
CID 53233707
[(1R,2R,3S,4S,6R,7R,8R,13R)-4-ethenyl-3-hydroxy-2,4,7,13-tetramethyl-9-oxo-6-tricyclo[5.4.2.01,8]tridecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate
CID 139397399
(2R)-2-amino-3-(4-hydroxyphenyl)-N-[(3-sulfanylphenyl)methyl]propanamide
CID 141363850
[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate;propanedioic acid
CID 53353728
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
CID 44814410
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-[[4-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate
CID 86582559
2-amino-3-(4-hydroxyphenyl)-N-[(4-methylphenyl)methyl]propanamide
CID 76892661

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate?
The IUPAC name of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate (CID 89211154) is [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate.
What is the SMILES notation for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate?
The canonical SMILES for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CNC(=O)[C@H](N)Cc3ccc(O)cc3)c2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate?
The InChIKey is AEERBMOBXLBJCV-ZBBQYGCVSA-N. The full InChI is InChI=1S/C39H50N2O6S/c1-6-36(4)19-31(37(5)23(2)18-39-22-38(35(37)39,15-14-30(39)43)24(3)33(36)45)47-32(44)21-48-28-9-7-8-26(16-28)20-41-34(46)29(40)17-25-10-12-27(42)13-11-25/h6-13,16,23-24,29,31,33,35,42,45H,1,14-15,17-22,40H2,2-5H3,(H,41,46)/t23?,24-,29+,31+,33-,35?,36+,37?,38?,39?/m0/s1.
What are the key properties of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate?
[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate has a molecular weight of 674.90 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-[[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 89211154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).