[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate

C28H38O4 — CID 70424186

IUPAC[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate
SMILESC=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(=O)CCCC)C(C)=O)[C@]2(C)C1=CC(=O)[C@@H]1C[C@@H]12
InChIInChI=1S/C28H38O4/c1-6-7-8-25(31)32-28(17(3)29)12-10-20-18-13-16(2)22-15-24(30)19-14-23(19)27(22,5)21(18)9-11-26(20,28)4/h15,18-21,23H,2,6-14H2,1,3-5H3/t18-,19+,20-,21-,23-,26-,27+,28-/m0/s1
InChIKeyQGJAHVCXDNVCDE-DREBQBPSSA-N
MW438.61 g/mol
LogP5.60
Rot. Bonds5

About [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate

[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate (PubChem CID 70424186) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate.

Molecular Properties

Compound Name[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate
PubChem CID70424186
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate
SMILESC=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(=O)CCCC)C(C)=O)[C@]2(C)C1=CC(=O)[C@@H]1C[C@@H]12
InChIInChI=1S/C28H38O4/c1-6-7-8-25(31)32-28(17(3)29)12-10-20-18-13-16(2)22-15-24(30)19-14-23(19)27(22,5)21(18)9-11-26(20,28)4/h15,18-21,23H,2,6-14H2,1,3-5H3/t18-,19+,20-,21-,23-,26-,27+,28-/m0/s1
InChIKeyQGJAHVCXDNVCDE-DREBQBPSSA-N
XLogP5.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate?
The IUPAC name of [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate (CID 70424186) is [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate.
What is the SMILES notation for [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate?
The canonical SMILES for [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate is C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(=O)CCCC)C(C)=O)[C@]2(C)C1=CC(=O)[C@@H]1C[C@@H]12.
What is the InChIKey of [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate?
The InChIKey is QGJAHVCXDNVCDE-DREBQBPSSA-N. The full InChI is InChI=1S/C28H38O4/c1-6-7-8-25(31)32-28(17(3)29)12-10-20-18-13-16(2)22-15-24(30)19-14-23(19)27(22,5)21(18)9-11-26(20,28)4/h15,18-21,23H,2,6-14H2,1,3-5H3/t18-,19+,20-,21-,23-,26-,27+,28-/m0/s1.
What are the key properties of [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate?
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate has a molecular weight of 438.61 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-9-methylidene-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] pentanoate is sourced from PubChem (CID 70424186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).