(2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H38O7 — CID 51694025

IUPAC(2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@@](C)(O)[C@H]1C
InChIInChI=1S/C21H38O7/c1-12(2)7-6-9-21(5,14-8-10-20(4,26)13(14)3)28-19-18(25)17(24)16(23)15(11-22)27-19/h7,13-19,22-26H,6,8-11H2,1-5H3/t13-,14+,15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyLBGHZRDBTXIUKX-FTUSIEGKSA-N
MW402.53 g/mol
LogP1.11
Rot. Bonds7

About (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 51694025) has the molecular formula C21H38O7 and a molecular weight of 402.53 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID51694025
Molecular FormulaC21H38O7
Molecular Weight402.53 g/mol
Exact Mass402.26
IUPAC Name(2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@@](C)(O)[C@H]1C
InChIInChI=1S/C21H38O7/c1-12(2)7-6-9-21(5,14-8-10-20(4,26)13(14)3)28-19-18(25)17(24)16(23)15(11-22)27-19/h7,13-19,22-26H,6,8-11H2,1-5H3/t13-,14+,15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyLBGHZRDBTXIUKX-FTUSIEGKSA-N
XLogP1.11
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(2R)-2-[(3R,5S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163002446
(2S,4R,5S)-2-[(2S)-2-[(8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140869012
(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 163008967
(2S,5S)-2-[(2S)-2-[(3S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126621695
(2S,3S,5S)-2-[(2S)-2-[(8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140873527
(2S,3R,4S,5S,6R)-2-[(2R)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101082021
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(2R,3S,5S,8R,9R,10S,12S,13R,14S,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 154496703
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(2R,3R,5S,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 163004935
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 162996052
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,5S,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 162987837
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3R,5S,6S,8S,9R,10S,12S,13S,14R,17R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 162987833
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 162996054

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 51694025) is (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@@](C)(O)[C@H]1C.
What is the InChIKey of (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LBGHZRDBTXIUKX-FTUSIEGKSA-N. The full InChI is InChI=1S/C21H38O7/c1-12(2)7-6-9-21(5,14-8-10-20(4,26)13(14)3)28-19-18(25)17(24)16(23)15(11-22)27-19/h7,13-19,22-26H,6,8-11H2,1-5H3/t13-,14+,15-,16+,17+,18+,19+,20+,21+/m0/s1.
What are the key properties of (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 402.53 g/mol, XLogP of 1.11, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-2-[(2R)-2-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 51694025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).