(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

C36H62O11 — CID 162898583

About (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

(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 (PubChem CID 162898583) has the molecular formula C36H62O11 and a molecular weight of 670.88 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162898583
• Molecular Formula: C36H62O11
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.43
• IUPAC Name: (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
• SMILES: CC(C)(/C=C\C[C@@](C)(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[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[C@]12C)OO
• InChI: InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/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
• InChIKey: JFTBERIHMIFXML-OMGWINDNSA-N
• XLogP: 2.76
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.88
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(/C=C\C[C@@](C)(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[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[C@]12C)OO.

What is the InChIKey of (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?

The InChIKey is JFTBERIHMIFXML-OMGWINDNSA-N. The full InChI is InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/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 (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?

(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 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 (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 is sourced from PubChem (CID 162898583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).