(Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid

C30H48O5 — CID 11663148

IUPAC(Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
SMILESC/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(C)(C)O)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C)C(=O)O
InChIInChI=1S/C30H48O5/c1-19(8-7-9-20(2)25(33)34)21-12-14-28(6)23-11-10-22(26(3,4)35)29(15-13-24(31)32)18-30(23,29)17-16-27(21,28)5/h9,19,21-23,35H,7-8,10-18H2,1-6H3,(H,31,32)(H,33,34)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1
InChIKeyYLZNPKONASUZEQ-RRKDZSPHSA-N
MW488.71 g/mol
LogP6.69
Rot. Bonds9

About (Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-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,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid (PubChem CID 11663148) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-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,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
PubChem CID11663148
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name(Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
SMILESC/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(C)(C)O)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C)C(=O)O
InChIInChI=1S/C30H48O5/c1-19(8-7-9-20(2)25(33)34)21-12-14-28(6)23-11-10-22(26(3,4)35)29(15-13-24(31)32)18-30(23,29)17-16-27(21,28)5/h9,19,21-23,35H,7-8,10-18H2,1-6H3,(H,31,32)(H,33,34)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1
InChIKeyYLZNPKONASUZEQ-RRKDZSPHSA-N
XLogP6.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-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,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid (CID 11663148) is (Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-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,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-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,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid is C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(C)(C)O)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C)C(=O)O.
What is the InChIKey of (Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid?
The InChIKey is YLZNPKONASUZEQ-RRKDZSPHSA-N. The full InChI is InChI=1S/C30H48O5/c1-19(8-7-9-20(2)25(33)34)21-12-14-28(6)23-11-10-22(26(3,4)35)29(15-13-24(31)32)18-30(23,29)17-16-27(21,28)5/h9,19,21-23,35H,7-8,10-18H2,1-6H3,(H,31,32)(H,33,34)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1.
What are the key properties of (Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-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,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid has a molecular weight of 488.71 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 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,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 11663148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).