(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol

C27H40O3 — CID 11200774

IUPAC(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
SMILESC[C@]1(CCO)CCC[C@]2(C)[C@H]3CC[C@]4(C)Oc5ccc(O)cc5C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H40O3/c1-24(14-15-28)10-5-11-25(2)21(24)8-12-26(3)22(25)9-13-27(4)23(26)17-18-16-19(29)6-7-20(18)30-27/h6-7,16,21-23,28-29H,5,8-15,17H2,1-4H3/t21-,22+,23-,24+,25-,26+,27-/m0/s1
InChIKeyTUVGZIAHVBQCBH-NPLGQECHSA-N
MW412.61 g/mol
LogP6.11
Rot. Bonds2

About (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol

(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol (PubChem CID 11200774) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol.

Molecular Properties

Compound Name(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
PubChem CID11200774
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
SMILESC[C@]1(CCO)CCC[C@]2(C)[C@H]3CC[C@]4(C)Oc5ccc(O)cc5C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H40O3/c1-24(14-15-28)10-5-11-25(2)21(24)8-12-26(3)22(25)9-13-27(4)23(26)17-18-16-19(29)6-7-20(18)30-27/h6-7,16,21-23,28-29H,5,8-15,17H2,1-4H3/t21-,22+,23-,24+,25-,26+,27-/m0/s1
InChIKeyTUVGZIAHVBQCBH-NPLGQECHSA-N
XLogP6.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol?
The IUPAC name of (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol (CID 11200774) is (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol.
What is the SMILES notation for (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol?
The canonical SMILES for (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol is C[C@]1(CCO)CCC[C@]2(C)[C@H]3CC[C@]4(C)Oc5ccc(O)cc5C[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol?
The InChIKey is TUVGZIAHVBQCBH-NPLGQECHSA-N. The full InChI is InChI=1S/C27H40O3/c1-24(14-15-28)10-5-11-25(2)21(24)8-12-26(3)22(25)9-13-27(4)23(26)17-18-16-19(29)6-7-20(18)30-27/h6-7,16,21-23,28-29H,5,8-15,17H2,1-4H3/t21-,22+,23-,24+,25-,26+,27-/m0/s1.
What are the key properties of (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol?
(1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol has a molecular weight of 412.61 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,14R,15S,19R,20S)-19-(2-hydroxyethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol is sourced from PubChem (CID 11200774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).