(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol

C33H56O8 — CID 168665606

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol
SMILESC[C@@H]1C(CCC(CO)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C33H56O8/c1-18-24(10-7-19(15-34)17-39-31-30(38)29(37)28(36)26(16-35)41-31)40-25-14-23-21-9-8-20-6-4-5-12-32(20,2)22(21)11-13-33(23,3)27(18)25/h18-31,34-38H,4-17H2,1-3H3/t18-,19?,20?,21-,22+,23+,24?,25+,26-,27+,28-,29+,30-,31-,32+,33+/m1/s1
InChIKeyVHWOPAKLEFHQBD-IKENGMPASA-N
MW580.80 g/mol
LogP3.25
Rot. Bonds8

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol (PubChem CID 168665606) has the molecular formula C33H56O8 and a molecular weight of 580.80 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol
PubChem CID168665606
Molecular FormulaC33H56O8
Molecular Weight580.80 g/mol
Exact Mass580.40
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol
SMILESC[C@@H]1C(CCC(CO)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C33H56O8/c1-18-24(10-7-19(15-34)17-39-31-30(38)29(37)28(36)26(16-35)41-31)40-25-14-23-21-9-8-20-6-4-5-12-32(20,2)22(21)11-13-33(23,3)27(18)25/h18-31,34-38H,4-17H2,1-3H3/t18-,19?,20?,21-,22+,23+,24?,25+,26-,27+,28-,29+,30-,31-,32+,33+/m1/s1
InChIKeyVHWOPAKLEFHQBD-IKENGMPASA-N
XLogP3.25
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.80
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,18S)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 91805025
(1R,2S,4S,7S,8R,9S,12S,13S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol
CID 22212058
(1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol
CID 66869774
(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane
CID 68522305
(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
CID 142392992
(2S,3S,4R,5R,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8S,9S,12S,13S,16R,18R)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173202
(2S,3R,4R,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162850575
(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102041682
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 57384298
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 154497618
2-[2-[[6,15-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 85229677
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol (CID 168665606) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol is C[C@@H]1C(CCC(CO)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol?
The InChIKey is VHWOPAKLEFHQBD-IKENGMPASA-N. The full InChI is InChI=1S/C33H56O8/c1-18-24(10-7-19(15-34)17-39-31-30(38)29(37)28(36)26(16-35)41-31)40-25-14-23-21-9-8-20-6-4-5-12-32(20,2)22(21)11-13-33(23,3)27(18)25/h18-31,34-38H,4-17H2,1-3H3/t18-,19?,20?,21-,22+,23+,24?,25+,26-,27+,28-,29+,30-,31-,32+,33+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol has a molecular weight of 580.80 g/mol, XLogP of 3.25, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol is sourced from PubChem (CID 168665606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).