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

C36H62O10 — CID 102383753

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

(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102383753) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-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,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 102383753
• Molecular Formula: C36H62O10
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.43
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C(C)C(O)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
• InChI: InChI=1S/C36H62O10/c1-18(2)21(38)9-14-35(7,44)24-10-13-34(6)20-15-22(45-31-29(43)28(42)27(41)23(17-37)46-31)30-32(3,4)25(39)11-12-33(30,5)19(20)16-26(40)36(24,34)8/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-/m0/s1
• InChIKey: XPUHYPBQMHRPEX-XRNONKAQSA-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'}, {'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,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-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,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102383753) is (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-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,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-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,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C(C)C(O)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C.

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

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

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

(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-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,3R,4S,5S,6R)-2-[[(3S,6S,8R,9S,10R,12R,13R,14S,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102383753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).