(2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C36H60O6 — CID 25057968

About (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25057968) has the molecular formula C36H60O6 and a molecular weight of 588.87 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 25057968
• Molecular Formula: C36H60O6
• Molecular Weight: 588.87 g/mol
• Exact Mass: 588.44
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C(C)C1CCC2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C36H60O6/c1-20(2)21-11-14-33(5)17-18-35(7)22(27(21)33)9-10-25-34(6)15-13-26(32(3,4)24(34)12-16-36(25,35)8)42-31-30(40)29(39)28(38)23(19-37)41-31/h21-31,37-40H,1,9-19H2,2-8H3/t21?,22?,23-,24?,25?,26+,27?,28-,29+,30-,31+,33?,34+,35-,36-/m1/s1
• InChIKey: HBVSMCMQYQJBEV-BFBYMPJXSA-N
• XLogP: 5.85
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.87
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25057968) is (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C(C)C1CCC2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is HBVSMCMQYQJBEV-BFBYMPJXSA-N. The full InChI is InChI=1S/C36H60O6/c1-20(2)21-11-14-33(5)17-18-35(7)22(27(21)33)9-10-25-34(6)15-13-26(32(3,4)24(34)12-16-36(25,35)8)42-31-30(40)29(39)28(38)23(19-37)41-31/h21-31,37-40H,1,9-19H2,2-8H3/t21?,22?,23-,24?,25?,26+,27?,28-,29+,30-,31+,33?,34+,35-,36-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 588.87 g/mol, XLogP of 5.85, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(1R,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25057968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).