(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

C30H46O4 — CID 54584285

IUPAC(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
SMILESC=C[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)OC
InChIInChI=1S/C30H46O4/c1-7-22-11-12-24-28(5)15-13-23(20(2)9-8-10-21(3)26(32)33)27(28,4)17-18-30(24)19-29(22,30)16-14-25(31)34-6/h7,10,20,22-24H,1,8-9,11-19H2,2-6H3,(H,32,33)/b21-10-/t20-,22-,23-,24+,27-,28+,29-,30+/m1/s1
InChIKeyJDMVZCVPHOWJJQ-RKLLWIJMSA-N
MW470.69 g/mol
LogP7.19
Rot. Bonds9

About (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

(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 (PubChem CID 54584285) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54584285
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(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
SMILESC=C[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)OC
InChIInChI=1S/C30H46O4/c1-7-22-11-12-24-28(5)15-13-23(20(2)9-8-10-21(3)26(32)33)27(28,4)17-18-30(24)19-29(22,30)16-14-25(31)34-6/h7,10,20,22-24H,1,8-9,11-19H2,2-6H3,(H,32,33)/b21-10-/t20-,22-,23-,24+,27-,28+,29-,30+/m1/s1
InChIKeyJDMVZCVPHOWJJQ-RKLLWIJMSA-N
XLogP7.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.19
H-Bond Donors ≤ 51
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 (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 with MolForge

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Related Compounds

6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid
CID 78100741
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
(Z,6R)-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 162956742
(E)-6-[(1S,3R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 154790534
(6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 162956741
(E)-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-2-enoic acid
CID 14034465
methyl 3-[(3R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate
CID 11755577
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
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
methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
CID 162998984
6-[6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 72661781
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)OC.
What is the InChIKey of (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?
The InChIKey is JDMVZCVPHOWJJQ-RKLLWIJMSA-N. The full InChI is InChI=1S/C30H46O4/c1-7-22-11-12-24-28(5)15-13-23(20(2)9-8-10-21(3)26(32)33)27(28,4)17-18-30(24)19-29(22,30)16-14-25(31)34-6/h7,10,20,22-24H,1,8-9,11-19H2,2-6H3,(H,32,33)/b21-10-/t20-,22-,23-,24+,27-,28+,29-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.69 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54584285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).