(1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol

C26H40O8 — CID 122177650

IUPAC(1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol
SMILESCO[C@H]1O[C@@]2(O)[C@H](O)CO[C@H]3O[C@H]4[C@@H]([C@@H]1CC[C@@H]1C5=C(C(C)C)C[C@H](O)[C@]5(C)CC[C@]14C)[C@]32O
InChIInChI=1S/C26H40O8/c1-12(2)14-10-16(27)24(4)9-8-23(3)15(18(14)24)7-6-13-19-20(23)33-22-25(19,29)26(30,17(28)11-32-22)34-21(13)31-5/h12-13,15-17,19-22,27-30H,6-11H2,1-5H3/t13-,15+,16-,17+,19+,20-,21-,22-,23+,24-,25-,26-/m0/s1
InChIKeyJYWNCDPDOPIRTK-JSPUZNANSA-N
MW480.60 g/mol
LogP1.69
Rot. Bonds2

About (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol

(1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol (PubChem CID 122177650) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol.

Molecular Properties

Compound Name(1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol
PubChem CID122177650
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name(1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol
SMILESCO[C@H]1O[C@@]2(O)[C@H](O)CO[C@H]3O[C@H]4[C@@H]([C@@H]1CC[C@@H]1C5=C(C(C)C)C[C@H](O)[C@]5(C)CC[C@]14C)[C@]32O
InChIInChI=1S/C26H40O8/c1-12(2)14-10-16(27)24(4)9-8-23(3)15(18(14)24)7-6-13-19-20(23)33-22-25(19,29)26(30,17(28)11-32-22)34-21(13)31-5/h12-13,15-17,19-22,27-30H,6-11H2,1-5H3/t13-,15+,16-,17+,19+,20-,21-,22-,23+,24-,25-,26-/m0/s1
InChIKeyJYWNCDPDOPIRTK-JSPUZNANSA-N
XLogP1.69
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol?
The IUPAC name of (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol (CID 122177650) is (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol.
What is the SMILES notation for (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol?
The canonical SMILES for (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol is CO[C@H]1O[C@@]2(O)[C@H](O)CO[C@H]3O[C@H]4[C@@H]([C@@H]1CC[C@@H]1C5=C(C(C)C)C[C@H](O)[C@]5(C)CC[C@]14C)[C@]32O.
What is the InChIKey of (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol?
The InChIKey is JYWNCDPDOPIRTK-JSPUZNANSA-N. The full InChI is InChI=1S/C26H40O8/c1-12(2)14-10-16(27)24(4)9-8-23(3)15(18(14)24)7-6-13-19-20(23)33-22-25(19,29)26(30,17(28)11-32-22)34-21(13)31-5/h12-13,15-17,19-22,27-30H,6-11H2,1-5H3/t13-,15+,16-,17+,19+,20-,21-,22-,23+,24-,25-,26-/m0/s1.
What are the key properties of (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol?
(1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol has a molecular weight of 480.60 g/mol, XLogP of 1.69, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,10R,13S,14S,16S,17R,20S,21S,22R)-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-6,16,17,21-tetrol is sourced from PubChem (CID 122177650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).