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

C26H38O3 — CID 162957646

IUPAC(1R,2S,11S,14S,15R,19S,20S)-19-(hydroxymethyl)-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(CO)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/C26H38O3/c1-23(16-27)10-5-11-24(2)20(23)8-12-25(3)21(24)9-13-26(4)22(25)15-17-14-18(28)6-7-19(17)29-26/h6-7,14,20-22,27-28H,5,8-13,15-16H2,1-4H3/t20-,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeyJLVBEXQDLDDXFM-SFMMMLIKSA-N
MW398.59 g/mol
LogP5.72
Rot. Bonds1

About (1R,2S,11S,14S,15R,19S,20S)-19-(hydroxymethyl)-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,14S,15R,19S,20S)-19-(hydroxymethyl)-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 162957646) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (1R,2S,11S,14S,15R,19S,20S)-19-(hydroxymethyl)-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,14S,15R,19S,20S)-19-(hydroxymethyl)-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 CID162957646
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(1R,2S,11S,14S,15R,19S,20S)-19-(hydroxymethyl)-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(CO)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/C26H38O3/c1-23(16-27)10-5-11-24(2)20(23)8-12-25(3)21(24)9-13-26(4)22(25)15-17-14-18(28)6-7-19(17)29-26/h6-7,14,20-22,27-28H,5,8-13,15-16H2,1-4H3/t20-,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeyJLVBEXQDLDDXFM-SFMMMLIKSA-N
XLogP5.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,11S,14S,15R,19S,20S)-19-(hydroxymethyl)-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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11S,14S,15R,19S,20S)-19-(hydroxymethyl)-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,14S,15R,19S,20S)-19-(hydroxymethyl)-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 162957646) is (1R,2S,11S,14S,15R,19S,20S)-19-(hydroxymethyl)-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,14S,15R,19S,20S)-19-(hydroxymethyl)-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,14S,15R,19S,20S)-19-(hydroxymethyl)-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(CO)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,14S,15R,19S,20S)-19-(hydroxymethyl)-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 JLVBEXQDLDDXFM-SFMMMLIKSA-N. The full InChI is InChI=1S/C26H38O3/c1-23(16-27)10-5-11-24(2)20(23)8-12-25(3)21(24)9-13-26(4)22(25)15-17-14-18(28)6-7-19(17)29-26/h6-7,14,20-22,27-28H,5,8-13,15-16H2,1-4H3/t20-,21+,22+,23-,24+,25-,26+/m1/s1.
What are the key properties of (1R,2S,11S,14S,15R,19S,20S)-19-(hydroxymethyl)-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,14S,15R,19S,20S)-19-(hydroxymethyl)-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 398.59 g/mol, XLogP of 5.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,14S,15R,19S,20S)-19-(hydroxymethyl)-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 162957646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).