3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

C32H50O5 — CID 118713839

IUPAC3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILESC=C(C)[C@@H](O)CC[C@@H](COC(C)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C
InChIInChI=1S/C32H50O5/c1-20(2)24-9-11-27-30(7)14-12-25(23(18-37-22(5)33)8-10-26(34)21(3)4)29(30,6)16-17-32(27)19-31(24,32)15-13-28(35)36/h23-27,34H,1,3,8-19H2,2,4-7H3,(H,35,36)/t23-,24-,25+,26-,27-,29+,30-,31+,32-/m0/s1
InChIKeyOFFRYODHDXULAB-FEHRRXGESA-N
MW514.75 g/mol
LogP6.94
Rot. Bonds11

About 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid (PubChem CID 118713839) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID118713839
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILESC=C(C)[C@@H](O)CC[C@@H](COC(C)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C
InChIInChI=1S/C32H50O5/c1-20(2)24-9-11-27-30(7)14-12-25(23(18-37-22(5)33)8-10-26(34)21(3)4)29(30,6)16-17-32(27)19-31(24,32)15-13-28(35)36/h23-27,34H,1,3,8-19H2,2,4-7H3,(H,35,36)/t23-,24-,25+,26-,27-,29+,30-,31+,32-/m0/s1
InChIKeyOFFRYODHDXULAB-FEHRRXGESA-N
XLogP6.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 163049105
3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 163032043
3-[(1S,4R,5R,8S,9S,12S,13S)-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162925790
3-[(1S,4R,8S,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 146160184
(1S,3R,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 44511353
3-[12-(1-hydroxypropan-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162871924
methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
CID 56664231
3-[(1S,4R,5R,8S,9S,12R,13R)-12-[(2R)-1,2-dihydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162995297
3-[(1S,4R,5R,8S,9S,12S,13R)-12-ethenyl-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 54585242
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223563
(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The IUPAC name of 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid (CID 118713839) is 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid.
What is the SMILES notation for 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The canonical SMILES for 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid is C=C(C)[C@@H](O)CC[C@@H](COC(C)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C.
What is the InChIKey of 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The InChIKey is OFFRYODHDXULAB-FEHRRXGESA-N. The full InChI is InChI=1S/C32H50O5/c1-20(2)24-9-11-27-30(7)14-12-25(23(18-37-22(5)33)8-10-26(34)21(3)4)29(30,6)16-17-32(27)19-31(24,32)15-13-28(35)36/h23-27,34H,1,3,8-19H2,2,4-7H3,(H,35,36)/t23-,24-,25+,26-,27-,29+,30-,31+,32-/m0/s1.
What are the key properties of 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid has a molecular weight of 514.75 g/mol, XLogP of 6.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid is sourced from PubChem (CID 118713839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).