2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid

C30H44O5 — CID 71718796

IUPAC2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O
InChIInChI=1S/C30H44O5/c1-18(2)15-21(31)16-19(3)22-9-11-28(6)24-8-7-23(20(4)26(34)35)29(12-10-25(32)33)17-30(24,29)14-13-27(22,28)5/h15,19,22-24H,4,7-14,16-17H2,1-3,5-6H3,(H,32,33)(H,34,35)/t19-,22-,23+,24+,27-,28+,29-,30+/m1/s1
InChIKeyDOSVOFXLQSKXJN-ULLQBVCOSA-N
MW484.68 g/mol
LogP6.67
Rot. Bonds9

About 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid

2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid (PubChem CID 71718796) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid
PubChem CID71718796
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O
InChIInChI=1S/C30H44O5/c1-18(2)15-21(31)16-19(3)22-9-11-28(6)24-8-7-23(20(4)26(34)35)29(12-10-25(32)33)17-30(24,29)14-13-27(22,28)5/h15,19,22-24H,4,7-14,16-17H2,1-3,5-6H3,(H,32,33)(H,34,35)/t19-,22-,23+,24+,27-,28+,29-,30+/m1/s1
InChIKeyDOSVOFXLQSKXJN-ULLQBVCOSA-N
XLogP6.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid?
The IUPAC name of 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid (CID 71718796) is 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O.
What is the InChIKey of 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid?
The InChIKey is DOSVOFXLQSKXJN-ULLQBVCOSA-N. The full InChI is InChI=1S/C30H44O5/c1-18(2)15-21(31)16-19(3)22-9-11-28(6)24-8-7-23(20(4)26(34)35)29(12-10-25(32)33)17-30(24,29)14-13-27(22,28)5/h15,19,22-24H,4,7-14,16-17H2,1-3,5-6H3,(H,32,33)(H,34,35)/t19-,22-,23+,24+,27-,28+,29-,30+/m1/s1.
What are the key properties of 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid?
2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid has a molecular weight of 484.68 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]prop-2-enoic acid is sourced from PubChem (CID 71718796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).