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

C26H38O4 — CID 11177475

IUPAC(1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-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(CO)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)Oc3ccc(O)cc3C[C@@H]12
InChIInChI=1S/C26H38O4/c1-23(15-27)9-4-10-26(16-28)20(23)7-11-24(2)21(26)8-12-25(3)22(24)14-17-13-18(29)5-6-19(17)30-25/h5-6,13,20-22,27-29H,4,7-12,14-16H2,1-3H3/t20-,21-,22-,23+,24+,25-,26+/m0/s1
InChIKeyLLYSRQZRILIUOI-NVDMUHRWSA-N
MW414.59 g/mol
LogP4.69
Rot. Bonds2

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

(1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol (PubChem CID 11177475) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is (1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-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,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
PubChem CID11177475
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name(1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-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(CO)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)Oc3ccc(O)cc3C[C@@H]12
InChIInChI=1S/C26H38O4/c1-23(15-27)9-4-10-26(16-28)20(23)7-11-24(2)21(26)8-12-25(3)22(24)14-17-13-18(29)5-6-19(17)30-25/h5-6,13,20-22,27-29H,4,7-12,14-16H2,1-3H3/t20-,21-,22-,23+,24+,25-,26+/m0/s1
InChIKeyLLYSRQZRILIUOI-NVDMUHRWSA-N
XLogP4.69
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-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,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-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,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol (CID 11177475) is (1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-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,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-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,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-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(CO)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)Oc3ccc(O)cc3C[C@@H]12.
What is the InChIKey of (1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol?
The InChIKey is LLYSRQZRILIUOI-NVDMUHRWSA-N. The full InChI is InChI=1S/C26H38O4/c1-23(15-27)9-4-10-26(16-28)20(23)7-11-24(2)21(26)8-12-25(3)22(24)14-17-13-18(29)5-6-19(17)30-25/h5-6,13,20-22,27-29H,4,7-12,14-16H2,1-3H3/t20-,21-,22-,23+,24+,25-,26+/m0/s1.
What are the key properties of (1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol?
(1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol has a molecular weight of 414.59 g/mol, XLogP of 4.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol is sourced from PubChem (CID 11177475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).