(1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol

C29H46O4 — CID 171117812

IUPAC(1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol
SMILESCO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)C[C@H]3O[C@@]23[C@@]2(C)CC[C@H](O)C[C@]12O
InChIInChI=1S/C29H46O4/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-14-24(32-7)28(31)15-20(30)12-13-27(28,6)29(23)25(33-29)16-26(21,22)5/h8-9,14,17-22,24-25,30-31H,10-13,15-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,22-,24+,25+,26+,27-,28-,29-/m0/s1
InChIKeyFERGOJNRXIABCP-PBFVRZMNSA-N
MW458.68 g/mol
LogP5.28
Rot. Bonds5

About (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol

(1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol (PubChem CID 171117812) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol.

Molecular Properties

Compound Name(1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol
PubChem CID171117812
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name(1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol
SMILESCO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)C[C@H]3O[C@@]23[C@@]2(C)CC[C@H](O)C[C@]12O
InChIInChI=1S/C29H46O4/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-14-24(32-7)28(31)15-20(30)12-13-27(28,6)29(23)25(33-29)16-26(21,22)5/h8-9,14,17-22,24-25,30-31H,10-13,15-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,22-,24+,25+,26+,27-,28-,29-/m0/s1
InChIKeyFERGOJNRXIABCP-PBFVRZMNSA-N
XLogP5.28
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol?
The IUPAC name of (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol (CID 171117812) is (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol.
What is the SMILES notation for (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol?
The canonical SMILES for (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol is CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)C[C@H]3O[C@@]23[C@@]2(C)CC[C@H](O)C[C@]12O.
What is the InChIKey of (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol?
The InChIKey is FERGOJNRXIABCP-PBFVRZMNSA-N. The full InChI is InChI=1S/C29H46O4/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-14-24(32-7)28(31)15-20(30)12-13-27(28,6)29(23)25(33-29)16-26(21,22)5/h8-9,14,17-22,24-25,30-31H,10-13,15-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,22-,24+,25+,26+,27-,28-,29-/m0/s1.
What are the key properties of (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol?
(1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol has a molecular weight of 458.68 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,7R,8R,11R,14R,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7-diol is sourced from PubChem (CID 171117812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).