(1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

C25H30O3 — CID 130254760

IUPAC(1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
SMILESC[C@]12CC=C3C=C4[C@@H](O)[C@H](O)CC[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccccc1
InChIInChI=1S/C25H30O3/c1-23-11-9-17-15-19-22(27)20(26)10-12-24(19)13-14-25(17,28-24)21(23)8-7-18(23)16-5-3-2-4-6-16/h2-6,9,15,18,20-22,26-27H,7-8,10-14H2,1H3/t18-,20-,21-,22-,23-,24+,25-/m1/s1
InChIKeyFFTDQANJJYZQJU-LGNGRQRGSA-N
MW378.51 g/mol
LogP4.26
Rot. Bonds1

About (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

(1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol (PubChem CID 130254760) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol.

Molecular Properties

Compound Name(1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
PubChem CID130254760
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name(1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
SMILESC[C@]12CC=C3C=C4[C@@H](O)[C@H](O)CC[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccccc1
InChIInChI=1S/C25H30O3/c1-23-11-9-17-15-19-22(27)20(26)10-12-24(19)13-14-25(17,28-24)21(23)8-7-18(23)16-5-3-2-4-6-16/h2-6,9,15,18,20-22,26-27H,7-8,10-14H2,1H3/t18-,20-,21-,22-,23-,24+,25-/m1/s1
InChIKeyFFTDQANJJYZQJU-LGNGRQRGSA-N
XLogP4.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The IUPAC name of (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol (CID 130254760) is (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol.
What is the SMILES notation for (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The canonical SMILES for (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol is C[C@]12CC=C3C=C4[C@@H](O)[C@H](O)CC[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccccc1.
What is the InChIKey of (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The InChIKey is FFTDQANJJYZQJU-LGNGRQRGSA-N. The full InChI is InChI=1S/C25H30O3/c1-23-11-9-17-15-19-22(27)20(26)10-12-24(19)13-14-25(17,28-24)21(23)8-7-18(23)16-5-3-2-4-6-16/h2-6,9,15,18,20-22,26-27H,7-8,10-14H2,1H3/t18-,20-,21-,22-,23-,24+,25-/m1/s1.
What are the key properties of (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
(1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol has a molecular weight of 378.51 g/mol, XLogP of 4.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,12R,13R,16S)-6-methyl-5-phenyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol is sourced from PubChem (CID 130254760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).