3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

C30H46O4 — CID 86573098

IUPAC3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILESC=C(CO)[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/C30H46O4/c1-19(2)15-22(32)16-20(3)23-9-11-28(6)25-8-7-24(21(4)17-31)29(12-10-26(33)34)18-30(25,29)14-13-27(23,28)5/h15,20,23-25,31H,4,7-14,16-18H2,1-3,5-6H3,(H,33,34)/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1
InChIKeyDKOVFLJSGQMIEP-ZWURIJHMSA-N
MW470.69 g/mol
LogP6.58
Rot. Bonds9

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

3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid (PubChem CID 86573098) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID86573098
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILESC=C(CO)[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/C30H46O4/c1-19(2)15-22(32)16-20(3)23-9-11-28(6)25-8-7-24(21(4)17-31)29(12-10-26(33)34)18-30(25,29)14-13-27(23,28)5/h15,20,23-25,31H,4,7-14,16-18H2,1-3,5-6H3,(H,33,34)/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1
InChIKeyDKOVFLJSGQMIEP-ZWURIJHMSA-N
XLogP6.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-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,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid (CID 86573098) is 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-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,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-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,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid is C=C(CO)[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 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The InChIKey is DKOVFLJSGQMIEP-ZWURIJHMSA-N. The full InChI is InChI=1S/C30H46O4/c1-19(2)15-22(32)16-20(3)23-9-11-28(6)25-8-7-24(21(4)17-31)29(12-10-26(33)34)18-30(25,29)14-13-27(23,28)5/h15,20,23-25,31H,4,7-14,16-18H2,1-3,5-6H3,(H,33,34)/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1.
What are the key properties of 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid has a molecular weight of 470.69 g/mol, XLogP of 6.58, 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,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid is sourced from PubChem (CID 86573098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).