(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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

C36H62O10 — CID 163072710

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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 (PubChem CID 163072710) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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
• PubChem CID: 163072710
• Molecular Formula: C36H62O10
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.43
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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
• SMILES: C/C(=C\CC[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)[C@H](O)C[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)CO
• InChI: InChI=1S/C36H62O10/c1-19(17-37)9-8-12-35(6,46-31-30(44)29(43)28(42)22(18-38)45-31)20-10-13-34(5)27(20)21(39)15-24-33(34,4)14-11-23-32(2,3)25(40)16-26(41)36(23,24)7/h9,20-31,37-44H,8,10-18H2,1-7H3/b19-9+/t20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,33+,34+,35-,36-/m0/s1
• InChIKey: SLKQRHUYSUDMHL-OUMBMWITSA-N
• XLogP: 2.27
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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?

The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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 163072710) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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.

What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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?

The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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 is C/C(=C\CC[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)[C@H](O)C[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)CO.

What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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?

The InChIKey is SLKQRHUYSUDMHL-OUMBMWITSA-N. The full InChI is InChI=1S/C36H62O10/c1-19(17-37)9-8-12-35(6,46-31-30(44)29(43)28(42)22(18-38)45-31)20-10-13-34(5)27(20)21(39)15-24-33(34,4)14-11-23-32(2,3)25(40)16-26(41)36(23,24)7/h9,20-31,37-44H,8,10-18H2,1-7H3/b19-9+/t20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,33+,34+,35-,36-/m0/s1.

What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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?

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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 has a molecular weight of 654.88 g/mol, XLogP of 2.27, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,2S)-7-hydroxy-6-methyl-2-[(1R,3S,5S,8R,9S,10R,12R,13R,14R,17S)-1,3,12-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 is sourced from PubChem (CID 163072710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).