(2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C36H62O11 — CID 102274656

IUPAC(2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C(C)C(CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C(O)C(O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO
InChIInChI=1S/C36H62O11/c1-18(2)21(47-44)12-16-35(7,43)20-11-14-33(5)19(20)9-10-24-34(33,6)15-13-23-32(3,4)30(28(41)29(42)36(23,24)8)46-31-27(40)26(39)25(38)22(17-37)45-31/h19-31,37-44H,1,9-17H2,2-8H3/t19-,20+,21?,22-,23+,24+,25-,26+,27-,28?,29?,30+,31+,33-,34-,35+,36+/m1/s1
InChIKeyAKVGMEGERDBOEI-USPBOJNLSA-N
MW670.88 g/mol
LogP2.76
Rot. Bonds9

About (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102274656) has the molecular formula C36H62O11 and a molecular weight of 670.88 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102274656
Molecular FormulaC36H62O11
Molecular Weight670.88 g/mol
Exact Mass670.43
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C(C)C(CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C(O)C(O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO
InChIInChI=1S/C36H62O11/c1-18(2)21(47-44)12-16-35(7,43)20-11-14-33(5)19(20)9-10-24-34(33,6)15-13-23-32(3,4)30(28(41)29(42)36(23,24)8)46-31-27(40)26(39)25(38)22(17-37)45-31/h19-31,37-44H,1,9-17H2,2-8H3/t19-,20+,21?,22-,23+,24+,25-,26+,27-,28?,29?,30+,31+,33-,34-,35+,36+/m1/s1
InChIKeyAKVGMEGERDBOEI-USPBOJNLSA-N
XLogP2.76
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.88
LogP ≤ 52.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85237398
(2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,5S,8R,9S,10R,13R,14R,17S)-1,2-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10817884
2-[[17-[5-hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74079570
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[10-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5317946
(2S,3R,4S,5S,6R)-2-[(2S,5S)-5-hydroperoxy-6-methyl-2-[(3S,5R,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-6-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163195131
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,3R,5R,8R,9S,10S,12S,13S,14R,17R)-1,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848303
2-methyl-6-[[3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 73157101
(2S,3S,4R,5R,6S)-2-[[(3R,5S,8S,9S,10R,12S,13S,14S,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173163
(2S,3S,4R,5R,6S)-2-[[(3R,5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124933620
(2S,3S,4R,5R,6S)-2-[[(3R,5R,8R,9S,10S,12R,13S,14S,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124933617
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,5R,8R,9R,10R,13R,14R,17S)-2-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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 163094651
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5S,8R,9R,10R,13R,14R,17S)-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]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162934409

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102274656) is (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C(C)C(CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C(O)C(O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AKVGMEGERDBOEI-USPBOJNLSA-N. The full InChI is InChI=1S/C36H62O11/c1-18(2)21(47-44)12-16-35(7,43)20-11-14-33(5)19(20)9-10-24-34(33,6)15-13-23-32(3,4)30(28(41)29(42)36(23,24)8)46-31-27(40)26(39)25(38)22(17-37)45-31/h19-31,37-44H,1,9-17H2,2-8H3/t19-,20+,21?,22-,23+,24+,25-,26+,27-,28?,29?,30+,31+,33-,34-,35+,36+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 670.88 g/mol, XLogP of 2.76, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102274656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).