(2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C37H62O7 — CID 132587003

About (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 132587003) has the molecular formula C37H62O7 and a molecular weight of 618.90 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 132587003
• Molecular Formula: C37H62O7
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.45
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)=CCC=C(C)C1CCCC2(C)C1C(O)CC1C3(C)CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C37H62O7/c1-21(2)11-9-12-22(3)23-13-10-16-37(8)29(23)24(39)19-27-35(6)17-15-28(34(4,5)26(35)14-18-36(27,37)7)44-33-32(42)31(41)30(40)25(20-38)43-33/h11-12,23-33,38-42H,9-10,13-20H2,1-8H3/t23?,24?,25-,26?,27?,28?,29?,30-,31+,32-,33+,35?,36?,37?/m1/s1
• InChIKey: QKZVLGNPEUWYDR-GREFSOQRSA-N
• XLogP: 5.52
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 132587003) is (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCC=C(C)C1CCCC2(C)C1C(O)CC1C3(C)CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CCC12C.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QKZVLGNPEUWYDR-GREFSOQRSA-N. The full InChI is InChI=1S/C37H62O7/c1-21(2)11-9-12-22(3)23-13-10-16-37(8)29(23)24(39)19-27-35(6)17-15-28(34(4,5)26(35)14-18-36(27,37)7)44-33-32(42)31(41)30(40)25(20-38)43-33/h11-12,23-33,38-42H,9-10,13-20H2,1-8H3/t23?,24?,25-,26?,27?,28?,29?,30-,31+,32-,33+,35?,36?,37?/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 618.90 g/mol, XLogP of 5.52, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-(6-methylhepta-2,5-dien-2-yl)-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 132587003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).