[(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate

C28H41NO11 — CID 59058463

IUPAC[(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate
SMILESCC(=O)N[C@@H](C)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4CC[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
InChIInChI=1S/C28H41NO11/c1-12-16(40-24(35)19(32)13(2)29-14(3)30)10-28(37)23(39-15(4)31)21-26(7,9-8-17-27(21,36)11-38-17)22(34)20(33)18(12)25(28,5)6/h13,16-17,19-21,23,32-33,36-37H,8-11H2,1-7H3,(H,29,30)/t13-,16?,17+,19+,20+,21-,23-,26+,27-,28+/m0/s1
InChIKeyNFBVRRJLBACDIU-BNSQETJOSA-N
MW567.63 g/mol
LogP-0.32
Rot. Bonds5

About [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate

[(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate (PubChem CID 59058463) has the molecular formula C28H41NO11 and a molecular weight of 567.63 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate
PubChem CID59058463
Molecular FormulaC28H41NO11
Molecular Weight567.63 g/mol
Exact Mass567.27
IUPAC Name[(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate
SMILESCC(=O)N[C@@H](C)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4CC[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
InChIInChI=1S/C28H41NO11/c1-12-16(40-24(35)19(32)13(2)29-14(3)30)10-28(37)23(39-15(4)31)21-26(7,9-8-17-27(21,36)11-38-17)22(34)20(33)18(12)25(28,5)6/h13,16-17,19-21,23,32-33,36-37H,8-11H2,1-7H3,(H,29,30)/t13-,16?,17+,19+,20+,21-,23-,26+,27-,28+/m0/s1
InChIKeyNFBVRRJLBACDIU-BNSQETJOSA-N
XLogP-0.32
TPSA188.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.63
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate with MolForge

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Related Compounds

[(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] (3S)-3-acetamido-2-methylbutanoate;actinium
CID 59083833
[(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
[(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
[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate
CID 59046361
[(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
[(4S,10S)-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] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium
CID 159842111
[(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,3R)-3-(furan-2-yl)-2-hydroxybutanoate
CID 147777560
[(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
[(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate
CID 59117730
[(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)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium
CID 59046218
[(9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)butanoate
CID 59086491

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate?
The IUPAC name of [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate (CID 59058463) is [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate is CC(=O)N[C@@H](C)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4CC[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate?
The InChIKey is NFBVRRJLBACDIU-BNSQETJOSA-N. The full InChI is InChI=1S/C28H41NO11/c1-12-16(40-24(35)19(32)13(2)29-14(3)30)10-28(37)23(39-15(4)31)21-26(7,9-8-17-27(21,36)11-38-17)22(34)20(33)18(12)25(28,5)6/h13,16-17,19-21,23,32-33,36-37H,8-11H2,1-7H3,(H,29,30)/t13-,16?,17+,19+,20+,21-,23-,26+,27-,28+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate?
[(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate has a molecular weight of 567.63 g/mol, XLogP of -0.32, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,10R,12R)-2-acetyloxy-1,4,12-trihydroxy-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-2-hydroxybutanoate is sourced from PubChem (CID 59058463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).