[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

C36H52N2O6 — CID 88567146

IUPAC[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)[C@@H](OC(C)=O)C(=O)/C(C)=C(C)/C=N/N(C)C
InChIInChI=1S/C36H52N2O6/c1-20(18-37-38(9)10)21(2)31(42)32(44-25(6)40)23(4)30-28(43-24(5)39)17-34(8)29-12-11-26-22(3)27(41)13-14-35(26)19-36(29,35)16-15-33(30,34)7/h13-14,18,22-23,26,28-30,32H,11-12,15-17,19H2,1-10H3/b21-20+,37-18+/t22-,23-,26-,28-,29-,30-,32+,33+,34-,35+,36-/m0/s1
InChIKeyKHRDINFXQYLDQH-KCTYRVCVSA-N
MW608.82 g/mol
LogP5.94
Rot. Bonds8

About [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-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-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (PubChem CID 88567146) has the molecular formula C36H52N2O6 and a molecular weight of 608.82 g/mol. Its IUPAC name is [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-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-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
PubChem CID88567146
Molecular FormulaC36H52N2O6
Molecular Weight608.82 g/mol
Exact Mass608.38
IUPAC Name[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)[C@@H](OC(C)=O)C(=O)/C(C)=C(C)/C=N/N(C)C
InChIInChI=1S/C36H52N2O6/c1-20(18-37-38(9)10)21(2)31(42)32(44-25(6)40)23(4)30-28(43-24(5)39)17-34(8)29-12-11-26-22(3)27(41)13-14-35(26)19-36(29,35)16-15-33(30,34)7/h13-14,18,22-23,26,28-30,32H,11-12,15-17,19H2,1-10H3/b21-20+,37-18+/t22-,23-,26-,28-,29-,30-,32+,33+,34-,35+,36-/m0/s1
InChIKeyKHRDINFXQYLDQH-KCTYRVCVSA-N
XLogP5.94
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-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-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-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-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (CID 88567146) is [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-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-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-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-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)[C@@H](OC(C)=O)C(=O)/C(C)=C(C)/C=N/N(C)C.
What is the InChIKey of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The InChIKey is KHRDINFXQYLDQH-KCTYRVCVSA-N. The full InChI is InChI=1S/C36H52N2O6/c1-20(18-37-38(9)10)21(2)31(42)32(44-25(6)40)23(4)30-28(43-24(5)39)17-34(8)29-12-11-26-22(3)27(41)13-14-35(26)19-36(29,35)16-15-33(30,34)7/h13-14,18,22-23,26,28-30,32H,11-12,15-17,19H2,1-10H3/b21-20+,37-18+/t22-,23-,26-,28-,29-,30-,32+,33+,34-,35+,36-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-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-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate has a molecular weight of 608.82 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 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-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is sourced from PubChem (CID 88567146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).