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

C44H74O13 — CID 163065701

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

[17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,11-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163065701) has the molecular formula C44H74O13 and a molecular weight of 811.06 g/mol. Its IUPAC name is [17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,11-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,11-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 163065701
• Molecular Formula: C44H74O13
• Molecular Weight: 811.06 g/mol
• Exact Mass: 810.51
• IUPAC Name: [17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,11-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1C(OC2OC(C)C(O)C(O)C2O)CC2(C)C(CCC3(C)C2C(OC2OC(C)C(O)C(O)C2O)CC2C(C(C)(O)CCC=C(C)C)CCC23C)C1(C)C
• InChI: InChI=1S/C44H74O13/c1-21(2)13-12-16-44(11,52)25-14-17-42(9)26(25)19-27(56-38-34(50)32(48)30(46)22(3)53-38)36-41(8)20-28(57-39-35(51)33(49)31(47)23(4)54-39)37(55-24(5)45)40(6,7)29(41)15-18-43(36,42)10/h13,22-23,25-39,46-52H,12,14-20H2,1-11H3
• InChIKey: ZYRMYMFFWQEZGI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.06
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,11-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 163065701) is [17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,11-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,11-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1C(OC2OC(C)C(O)C(O)C2O)CC2(C)C(CCC3(C)C2C(OC2OC(C)C(O)C(O)C2O)CC2C(C(C)(O)CCC=C(C)C)CCC23C)C1(C)C.

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

The InChIKey is ZYRMYMFFWQEZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O13/c1-21(2)13-12-16-44(11,52)25-14-17-42(9)26(25)19-27(56-38-34(50)32(48)30(46)22(3)53-38)36-41(8)20-28(57-39-35(51)33(49)31(47)23(4)54-39)37(55-24(5)45)40(6,7)29(41)15-18-43(36,42)10/h13,22-23,25-39,46-52H,12,14-20H2,1-11H3.

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

[17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,11-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 811.06 g/mol, XLogP of 3.75, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,11-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163065701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).