[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

C36H52N2O7 — CID 152906976

IUPAC[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESC=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)/C(=N/CC(N)=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO
InChIInChI=1S/C36H52N2O7/c1-19(17-39)20(2)31(43)32(45-24(6)41)22(4)30-27(44-23(5)40)15-34(8)28-10-9-25-21(3)26(38-16-29(37)42)11-12-35(25)18-36(28,35)14-13-33(30,34)7/h11-12,19,21-22,25,27-28,30,32,39H,2,9-10,13-18H2,1,3-8H3,(H2,37,42)/b38-26+/t19-,21-,22-,25-,27-,28-,30-,32+,33+,34-,35+,36-/m0/s1
InChIKeyUGLDFAAWWHFRFN-CTKWCUBOSA-N
MW624.82 g/mol
LogP4.60
Rot. Bonds10

About [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (PubChem CID 152906976) has the molecular formula C36H52N2O7 and a molecular weight of 624.82 g/mol. Its IUPAC name is [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
PubChem CID152906976
Molecular FormulaC36H52N2O7
Molecular Weight624.82 g/mol
Exact Mass624.38
IUPAC Name[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESC=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)/C(=N/CC(N)=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO
InChIInChI=1S/C36H52N2O7/c1-19(17-39)20(2)31(43)32(45-24(6)41)22(4)30-27(44-23(5)40)15-34(8)28-10-9-25-21(3)26(38-16-29(37)42)11-12-35(25)18-36(28,35)14-13-33(30,34)7/h11-12,19,21-22,25,27-28,30,32,39H,2,9-10,13-18H2,1,3-8H3,(H2,37,42)/b38-26+/t19-,21-,22-,25-,27-,28-,30-,32+,33+,34-,35+,36-/m0/s1
InChIKeyUGLDFAAWWHFRFN-CTKWCUBOSA-N
XLogP4.60
TPSA145.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.82
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The IUPAC name of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (CID 152906976) is [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.
What is the SMILES notation for [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The canonical SMILES for [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)/C(=N/CC(N)=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO.
What is the InChIKey of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The InChIKey is UGLDFAAWWHFRFN-CTKWCUBOSA-N. The full InChI is InChI=1S/C36H52N2O7/c1-19(17-39)20(2)31(43)32(45-24(6)41)22(4)30-27(44-23(5)40)15-34(8)28-10-9-25-21(3)26(38-16-29(37)42)11-12-35(25)18-36(28,35)14-13-33(30,34)7/h11-12,19,21-22,25,27-28,30,32,39H,2,9-10,13-18H2,1,3-8H3,(H2,37,42)/b38-26+/t19-,21-,22-,25-,27-,28-,30-,32+,33+,34-,35+,36-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate has a molecular weight of 624.82 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is sourced from PubChem (CID 152906976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).