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

C30H48O4 — CID 163032043

IUPAC3-[(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
SMILESC=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OO)CC[C@@]24C)C[C@]13CCC(=O)O
InChIInChI=1S/C30H48O4/c1-20(2)22-10-11-24-28(7)15-12-23(21(3)9-8-14-26(4,5)34-33)27(28,6)17-18-30(24)19-29(22,30)16-13-25(31)32/h8,14,21-24,33H,1,9-13,15-19H2,2-7H3,(H,31,32)/b14-8+/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1
InChIKeyHPUXNUNPWDBEKO-MUIWPBFXSA-N
MW472.71 g/mol
LogP7.90
Rot. Bonds9

About 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

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 (PubChem CID 163032043) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID163032043
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name3-[(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
SMILESC=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OO)CC[C@@]24C)C[C@]13CCC(=O)O
InChIInChI=1S/C30H48O4/c1-20(2)22-10-11-24-28(7)15-12-23(21(3)9-8-14-26(4,5)34-33)27(28,6)17-18-30(24)19-29(22,30)16-13-25(31)32/h8,14,21-24,33H,1,9-13,15-19H2,2-7H3,(H,31,32)/b14-8+/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1
InChIKeyHPUXNUNPWDBEKO-MUIWPBFXSA-N
XLogP7.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
(1S,3R,8R,11R,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 15767711
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
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
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-[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
(1S,3R,6S,8R,11R,12S,15R,16R)-15-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 15767716
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
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
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one
CID 162908348
(Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-12-ethenyl-13-(3-methoxy-3-oxopropyl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
CID 54584285

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OO)CC[C@@]24C)C[C@]13CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is HPUXNUNPWDBEKO-MUIWPBFXSA-N. The full InChI is InChI=1S/C30H48O4/c1-20(2)22-10-11-24-28(7)15-12-23(21(3)9-8-14-26(4,5)34-33)27(28,6)17-18-30(24)19-29(22,30)16-13-25(31)32/h8,14,21-24,33H,1,9-13,15-19H2,2-7H3,(H,31,32)/b14-8+/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.71 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163032043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).