(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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

C36H60O8 — CID 72704669

About (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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 72704669) has the molecular formula C36H60O8 and a molecular weight of 620.87 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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: 72704669
• Molecular Formula: C36H60O8
• Molecular Weight: 620.87 g/mol
• Exact Mass: 620.43
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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
• SMILES: CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)C1C(O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C
• InChI: InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11-/t21-,22?,23+,24-,25?,26+,27?,28-,29+,30-,31?,32-,34-,35-,36-/m1/s1
• InChIKey: OZTXYFOXQFKYRP-VJLFPURTSA-N
• XLogP: 4.10
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.87
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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 72704669) is (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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)=CC/C=C(/C)[C@H]1CC[C@]2(C)C1C(O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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 OZTXYFOXQFKYRP-VJLFPURTSA-N. The full InChI is InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11-/t21-,22?,23+,24-,25?,26+,27?,28-,29+,30-,31?,32-,34-,35-,36-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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 620.87 g/mol, XLogP of 4.10, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-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 72704669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).