[(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate

C39H52O3 — CID 139039639

IUPAC[(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@@]34C=C[C@@]2(C=C4C(=O)c2ccccc2)C1
InChIInChI=1S/C39H52O3/c1-25(2)26(3)13-14-27(4)31-15-16-33-36(31,6)19-18-34-37(7)20-17-30(42-28(5)40)23-38(37)21-22-39(33,34)32(24-38)35(41)29-11-9-8-10-12-29/h8-14,21-22,24-27,30-31,33-34H,15-20,23H2,1-7H3/b14-13+/t26-,27+,30-,31+,33+,34+,36+,37+,38-,39-/m0/s1
InChIKeyVLHYZGOHVYHBPG-UUIQTSNGSA-N
MW568.84 g/mol
LogP9.40
Rot. Bonds7

About [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate

[(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate (PubChem CID 139039639) has the molecular formula C39H52O3 and a molecular weight of 568.84 g/mol. Its IUPAC name is [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate
PubChem CID139039639
Molecular FormulaC39H52O3
Molecular Weight568.84 g/mol
Exact Mass568.39
IUPAC Name[(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@@]34C=C[C@@]2(C=C4C(=O)c2ccccc2)C1
InChIInChI=1S/C39H52O3/c1-25(2)26(3)13-14-27(4)31-15-16-33-36(31,6)19-18-34-37(7)20-17-30(42-28(5)40)23-38(37)21-22-39(33,34)32(24-38)35(41)29-11-9-8-10-12-29/h8-14,21-22,24-27,30-31,33-34H,15-20,23H2,1-7H3/b14-13+/t26-,27+,30-,31+,33+,34+,36+,37+,38-,39-/m0/s1
InChIKeyVLHYZGOHVYHBPG-UUIQTSNGSA-N
XLogP9.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate?
The IUPAC name of [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate (CID 139039639) is [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate.
What is the SMILES notation for [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate?
The canonical SMILES for [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@@]34C=C[C@@]2(C=C4C(=O)c2ccccc2)C1.
What is the InChIKey of [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate?
The InChIKey is VLHYZGOHVYHBPG-UUIQTSNGSA-N. The full InChI is InChI=1S/C39H52O3/c1-25(2)26(3)13-14-27(4)31-15-16-33-36(31,6)19-18-34-37(7)20-17-30(42-28(5)40)23-38(37)21-22-39(33,34)32(24-38)35(41)29-11-9-8-10-12-29/h8-14,21-22,24-27,30-31,33-34H,15-20,23H2,1-7H3/b14-13+/t26-,27+,30-,31+,33+,34+,36+,37+,38-,39-/m0/s1.
What are the key properties of [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate?
[(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate has a molecular weight of 568.84 g/mol, XLogP of 9.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,9R,10R,13S,15R)-17-benzoyl-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-13-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl] acetate is sourced from PubChem (CID 139039639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).