(2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol

C26H34O9 — CID 162968106

IUPAC(2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol
SMILESCOc1c2cc(c(O)c1OC)CCCC[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CCc1ccc(O)c-2c1
InChIInChI=1S/C26H34O9/c1-32-24-18-12-15(21(29)25(24)33-2)5-3-4-6-16(9-7-14-8-10-19(27)17(18)11-14)35-26-23(31)22(30)20(28)13-34-26/h8,10-12,16,20,22-23,26-31H,3-7,9,13H2,1-2H3/t16-,20-,22+,23-,26+/m1/s1
InChIKeyYWDJXOYFWMXMLZ-SCFZOQIBSA-N
MW490.55 g/mol
LogP2.27
Rot. Bonds4

About (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol (PubChem CID 162968106) has the molecular formula C26H34O9 and a molecular weight of 490.55 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol
PubChem CID162968106
Molecular FormulaC26H34O9
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name(2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol
SMILESCOc1c2cc(c(O)c1OC)CCCC[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CCc1ccc(O)c-2c1
InChIInChI=1S/C26H34O9/c1-32-24-18-12-15(21(29)25(24)33-2)5-3-4-6-16(9-7-14-8-10-19(27)17(18)11-14)35-26-23(31)22(30)20(28)13-34-26/h8,10-12,16,20,22-23,26-31H,3-7,9,13H2,1-2H3/t16-,20-,22+,23-,26+/m1/s1
InChIKeyYWDJXOYFWMXMLZ-SCFZOQIBSA-N
XLogP2.27
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44715547
15,16-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,17-triol
CID 45360038
(12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 162802441
4-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 162867791
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol
CID 163022783
(2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol
CID 162963237
(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate
CID 146355388
4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 10663889
(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate
CID 123290776
6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 85087112
17-hydroxy-5-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 162814781
(2R,3S,4S,5R)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 156619040

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol (CID 162968106) is (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol is COc1c2cc(c(O)c1OC)CCCC[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CCc1ccc(O)c-2c1.
What is the InChIKey of (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol?
The InChIKey is YWDJXOYFWMXMLZ-SCFZOQIBSA-N. The full InChI is InChI=1S/C26H34O9/c1-32-24-18-12-15(21(29)25(24)33-2)5-3-4-6-16(9-7-14-8-10-19(27)17(18)11-14)35-26-23(31)22(30)20(28)13-34-26/h8,10-12,16,20,22-23,26-31H,3-7,9,13H2,1-2H3/t16-,20-,22+,23-,26+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol has a molecular weight of 490.55 g/mol, XLogP of 2.27, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[[(9R)-3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 162968106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).