[6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

C44H74O15 — CID 74933433

About [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

[6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 74933433) has the molecular formula C44H74O15 and a molecular weight of 843.06 g/mol. Its IUPAC name is [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 74933433
• Molecular Formula: C44H74O15
• Molecular Weight: 843.06 g/mol
• Exact Mass: 842.50
• IUPAC Name: [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(C5(C)CCC(C(C)(C)O)O5)CCC43C)C3(C)CCC(O)C(C)(C)C23)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3
• InChIKey: VTZDPCBUMTUOMY-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.06
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (CID 74933433) is [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(C5(C)CCC(C(C)(C)O)O5)CCC43C)C3(C)CCC(O)C(C)(C)C23)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is VTZDPCBUMTUOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3.

What are the key properties of [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

[6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 843.06 g/mol, XLogP of 1.93, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 74933433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).