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

C40H68O12 — CID 162935530

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

2-[2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162935530) has the molecular formula C40H68O12 and a molecular weight of 740.97 g/mol. Its IUPAC name is 2-[2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 162935530
• Molecular Formula: C40H68O12
• Molecular Weight: 740.97 g/mol
• Exact Mass: 740.47
• IUPAC Name: 2-[2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OCC(O)C(O)C3OC3OCC(O)C(O)C3O)CC12C
• InChI: InChI=1S/C40H68O12/c1-20(2)10-9-13-40(8,48)21-11-15-38(6)28(21)22(41)16-26-37(5)14-12-27(44)36(3,4)33(37)25(17-39(26,38)7)51-35-32(30(46)24(43)19-50-35)52-34-31(47)29(45)23(42)18-49-34/h10,21-35,41-48H,9,11-19H2,1-8H3
• InChIKey: UNVZKAVHEYQYDQ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.97
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-[2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol (CID 162935530) is 2-[2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for 2-[2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol is CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OCC(O)C(O)C3OC3OCC(O)C(O)C3O)CC12C.

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

The InChIKey is UNVZKAVHEYQYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68O12/c1-20(2)10-9-13-40(8,48)21-11-15-38(6)28(21)22(41)16-26-37(5)14-12-27(44)36(3,4)33(37)25(17-39(26,38)7)51-35-32(30(46)24(43)19-50-35)52-34-31(47)29(45)23(42)18-49-34/h10,21-35,41-48H,9,11-19H2,1-8H3.

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

2-[2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 740.97 g/mol, XLogP of 2.40, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162935530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).