17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol

C46H78O19 — CID 74052620

About 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol

17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol (PubChem CID 74052620) has the molecular formula C46H78O19 and a molecular weight of 935.11 g/mol. Its IUPAC name is 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol.

Molecular Properties

• Compound Name: 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
• PubChem CID: 74052620
• Molecular Formula: C46H78O19
• Molecular Weight: 935.11 g/mol
• Exact Mass: 934.51
• IUPAC Name: 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
• SMILES: COC1C(O)COC(OC2COC(OC3COC(OCCC(C=CC(C)C4C(O)C(O)C5C4(C)CCC4C6(C)CCC(O)C(O)C6C(O)CC45O)C(C)C)C(O)C3O)C(O)C2OC)C1O
• InChI: InChI=1S/C46H78O19/c1-20(2)22(9-8-21(3)29-33(52)34(53)40-45(29,5)14-11-28-44(4)13-10-23(47)31(50)30(44)24(48)16-46(28,40)57)12-15-60-41-35(54)32(51)26(18-62-41)64-43-37(56)39(59-7)27(19-63-43)65-42-36(55)38(58-6)25(49)17-61-42/h8-9,20-43,47-57H,10-19H2,1-7H3
• InChIKey: SHDJWVSKDFBJRK-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 296.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.11
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol?

The IUPAC name of 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol (CID 74052620) is 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol.

What is the SMILES notation for 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol?

The canonical SMILES for 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol is COC1C(O)COC(OC2COC(OC3COC(OCCC(C=CC(C)C4C(O)C(O)C5C4(C)CCC4C6(C)CCC(O)C(O)C6C(O)CC45O)C(C)C)C(O)C3O)C(O)C2OC)C1O.

What is the InChIKey of 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol?

The InChIKey is SHDJWVSKDFBJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O19/c1-20(2)22(9-8-21(3)29-33(52)34(53)40-45(29,5)14-11-28-44(4)13-10-23(47)31(50)30(44)24(48)16-46(28,40)57)12-15-60-41-35(54)32(51)26(18-62-41)64-43-37(56)39(59-7)27(19-63-43)65-42-36(55)38(58-6)25(49)17-61-42/h8-9,20-43,47-57H,10-19H2,1-7H3.

What are the key properties of 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol?

17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol has a molecular weight of 935.11 g/mol, XLogP of -1.45, 14 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol is sourced from PubChem (CID 74052620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).