4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal

C45H76O19 — CID 75058633

About 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal

4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal (PubChem CID 75058633) has the molecular formula C45H76O19 and a molecular weight of 921.08 g/mol. Its IUPAC name is 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal.

Molecular Properties

• Compound Name: 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
• PubChem CID: 75058633
• Molecular Formula: C45H76O19
• Molecular Weight: 921.08 g/mol
• Exact Mass: 920.50
• IUPAC Name: 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
• SMILES: CC(CCC=O)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C45H76O19/c1-41(2)25-9-14-43(4)26(16-21(50)28-20(8-13-44(28,43)5)45(6,11-7-15-46)64-39-36(58)33(55)30(52)23(18-48)60-39)42(25,3)12-10-27(41)62-40-37(34(56)31(53)24(19-49)61-40)63-38-35(57)32(54)29(51)22(17-47)59-38/h15,20-40,47-58H,7-14,16-19H2,1-6H3
• InChIKey: IGLJYCHASIODBT-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 315.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.08
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal (CID 75058633) is 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal.

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

The canonical SMILES for 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal is CC(CCC=O)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C.

What is the InChIKey of 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal?

The InChIKey is IGLJYCHASIODBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H76O19/c1-41(2)25-9-14-43(4)26(16-21(50)28-20(8-13-44(28,43)5)45(6,11-7-15-46)64-39-36(58)33(55)30(52)23(18-48)60-39)42(25,3)12-10-27(41)62-40-37(34(56)31(53)24(19-49)61-40)63-38-35(57)32(54)29(51)22(17-47)59-38/h15,20-40,47-58H,7-14,16-19H2,1-6H3.

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

4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal has a molecular weight of 921.08 g/mol, XLogP of -1.79, 13 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal is sourced from PubChem (CID 75058633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).