[(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

C35H50O6 — CID 123783800

About [(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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 123783800) has the molecular formula C35H50O6 and a molecular weight of 566.78 g/mol. Its IUPAC name is [(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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: 123783800
• Molecular Formula: C35H50O6
• Molecular Weight: 566.78 g/mol
• Exact Mass: 566.36
• IUPAC Name: [(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
• SMILES: C=CCOC[C@H](C)C(C)C(=O)C(=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)C3CCC4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C35H50O6/c1-9-16-40-18-20(2)21(3)30(38)31(39)23(5)29-27(41-24(6)36)17-33(8)28-11-10-25-22(4)26(37)12-13-34(25)19-35(28,34)15-14-32(29,33)7/h9,12-13,20-23,25,27-29H,1,10-11,14-19H2,2-8H3/t20-,21?,22-,23-,25?,27-,28?,29-,32+,33-,34+,35-/m0/s1
• InChIKey: ZFBVHKRPTXEKHJ-GNIHGFFUSA-N
• XLogP: 6.17
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.78
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (CID 123783800) is [(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is C=CCOC[C@H](C)C(C)C(=O)C(=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)C3CCC4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of [(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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 ZFBVHKRPTXEKHJ-GNIHGFFUSA-N. The full InChI is InChI=1S/C35H50O6/c1-9-16-40-18-20(2)21(3)30(38)31(39)23(5)29-27(41-24(6)36)17-33(8)28-11-10-25-22(4)26(37)12-13-34(25)19-35(28,34)15-14-32(29,33)7/h9,12-13,20-23,25,27-29H,1,10-11,14-19H2,2-8H3/t20-,21?,22-,23-,25?,27-,28?,29-,32+,33-,34+,35-/m0/s1.

What are the key properties of [(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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 566.78 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-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 123783800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).