[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate

C36H53NO13 — CID 59058432

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate
SMILESC/C=C/COC(=O)N[C@@H](C1CCCCC1)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
InChIInChI=1S/C36H53NO13/c1-7-8-14-47-32(44)37-25(20-12-10-9-11-13-20)27(41)31(43)50-21-16-36(46)30(49-19(3)38)28-34(6,22(39)15-23-35(28,45)17-48-23)29(42)26(40)24(18(21)2)33(36,4)5/h7-8,20-23,25-28,30,39-41,45-46H,9-17H2,1-6H3,(H,37,44)/b8-7+/t21?,22-,23+,25-,26+,27+,28-,30-,34+,35-,36+/m0/s1
InChIKeySBHFJYDIWBWEQJ-BAVOELFRSA-N
MW707.81 g/mol
LogP1.38
Rot. Bonds8

About [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate (PubChem CID 59058432) has the molecular formula C36H53NO13 and a molecular weight of 707.81 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate
PubChem CID59058432
Molecular FormulaC36H53NO13
Molecular Weight707.81 g/mol
Exact Mass707.35
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate
SMILESC/C=C/COC(=O)N[C@@H](C1CCCCC1)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
InChIInChI=1S/C36H53NO13/c1-7-8-14-47-32(44)37-25(20-12-10-9-11-13-20)27(41)31(43)50-21-16-36(46)30(49-19(3)38)28-34(6,22(39)15-23-35(28,45)17-48-23)29(42)26(40)24(18(21)2)33(36,4)5/h7-8,20-23,25-28,30,39-41,45-46H,9-17H2,1-6H3,(H,37,44)/b8-7+/t21?,22-,23+,25-,26+,27+,28-,30-,34+,35-,36+/m0/s1
InChIKeySBHFJYDIWBWEQJ-BAVOELFRSA-N
XLogP1.38
TPSA218.38 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.81
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoate;actinium
CID 59040412
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate
CID 59058525
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoate
CID 59058499
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopropyl-2-hydroxypropanoate
CID 59040359
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate
CID 59058390
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate;actinium
CID 59058389
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate
CID 59040312
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium
CID 59046218
actinium;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59870022
[(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59869993
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(ethoxycarbonylamino)-2-hydroxybutanoate
CID 59058503
[(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59870055

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate (CID 59058432) is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate is C/C=C/COC(=O)N[C@@H](C1CCCCC1)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate?
The InChIKey is SBHFJYDIWBWEQJ-BAVOELFRSA-N. The full InChI is InChI=1S/C36H53NO13/c1-7-8-14-47-32(44)37-25(20-12-10-9-11-13-20)27(41)31(43)50-21-16-36(46)30(49-19(3)38)28-34(6,22(39)15-23-35(28,45)17-48-23)29(42)26(40)24(18(21)2)33(36,4)5/h7-8,20-23,25-28,30,39-41,45-46H,9-17H2,1-6H3,(H,37,44)/b8-7+/t21?,22-,23+,25-,26+,27+,28-,30-,34+,35-,36+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate?
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate has a molecular weight of 707.81 g/mol, XLogP of 1.38, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(E)-but-2-enoxy]carbonylamino]-3-cyclohexyl-2-hydroxypropanoate is sourced from PubChem (CID 59058432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).