2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C42H72O13 — CID 126539184

About 2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 126539184) has the molecular formula C42H72O13 and a molecular weight of 785.03 g/mol. Its IUPAC name is 2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 126539184
• Molecular Formula: C42H72O13
• Molecular Weight: 785.03 g/mol
• Exact Mass: 784.50
• IUPAC Name: 2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(CCC(OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C
• InChI: InChI=1S/C42H72O13/c1-20(22-16-17-40(7)26-13-11-23-24(12-14-27(44)38(23,3)4)42(26,9)28(45)18-41(22,40)8)10-15-29(39(5,6)51)54-37-35(33(49)30(46)21(2)52-37)55-36-34(50)32(48)31(47)25(19-43)53-36/h11,20-22,24-37,43-51H,10,12-19H2,1-9H3
• InChIKey: VWEYZRHVFXDTEK-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 218.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.03
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 126539184) is 2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(CCC(OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C.

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

The InChIKey is VWEYZRHVFXDTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72O13/c1-20(22-16-17-40(7)26-13-11-23-24(12-14-27(44)38(23,3)4)42(26,9)28(45)18-41(22,40)8)10-15-29(39(5,6)51)54-37-35(33(49)30(46)21(2)52-37)55-36-34(50)32(48)31(47)25(19-43)53-36/h11,20-22,24-37,43-51H,10,12-19H2,1-9H3.

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

2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 785.03 g/mol, XLogP of 2.15, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126539184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).