(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C36H62O11 — CID 163012226

IUPAC(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C[C@]12C)OO
InChIInChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,43)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+/t19-,20+,21-,22+,23+,24-,25-,26-,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1
InChIKeyVCIATBKNMKVKOS-FJMMTJNLSA-N
MW670.88 g/mol
LogP2.76
Rot. Bonds8

About (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163012226) has the molecular formula C36H62O11 and a molecular weight of 670.88 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163012226
Molecular FormulaC36H62O11
Molecular Weight670.88 g/mol
Exact Mass670.43
IUPAC Name(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C[C@]12C)OO
InChIInChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,43)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+/t19-,20+,21-,22+,23+,24-,25-,26-,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1
InChIKeyVCIATBKNMKVKOS-FJMMTJNLSA-N
XLogP2.76
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
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,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163042254
(2R,3R,4R,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-3-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162995601
(2S,3R,4S,5S,6R)-2-[[(3S,5S,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-3-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162995602
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10676870
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(Z,2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 101423534
(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14S,17S)-3,12-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91885311
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,14R)-3,12-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146031581
(2S,3R,4S,5R,6R)-2-[(Z,2R)-6-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-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162898583
2-[[3,12-dihydroxy-17-(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-6-yl]oxy]-6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163062932
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-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-6-yl]oxy]-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163062933
2-[2-[[3,12-dihydroxy-17-[(E)-6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 131751089
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6S)-2-[[(3S,5S,6S,8S,9S,10R,12R,13S,14R)-3,12-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 53393635

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163012226) is (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C[C@]12C)OO.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VCIATBKNMKVKOS-FJMMTJNLSA-N. The full InChI is InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,43)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+/t19-,20+,21-,22+,23+,24-,25-,26-,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 670.88 g/mol, XLogP of 2.76, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163012226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).