(5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one

C55H72O15 — CID 57387855

About (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one

(5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one (PubChem CID 57387855) has the molecular formula C55H72O15 and a molecular weight of 973.17 g/mol. Its IUPAC name is (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one
• PubChem CID: 57387855
• Molecular Formula: C55H72O15
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.49
• IUPAC Name: (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one
• SMILES: C[C@H]1OC(O[C@H]2[C@@H](O)CC(O[C@H]3[C@@H](O)CC(O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7ccccc7O)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H]2OC(c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C55H72O15/c1-28-49(68-47-26-41(58)50(29(2)63-47)69-48-27-43-51(30(3)64-48)70-52(67-43)31-11-7-6-8-12-31)40(57)25-46(62-28)65-34-17-19-53(4)33(22-34)15-16-37-38(53)24-44(59)54(5)36(18-20-55(37,54)61)35-23-45(60)66-42(35)21-32-13-9-10-14-39(32)56/h6-14,21,23,28-30,33-34,36-38,40-41,43-44,46-52,56-59,61H,15-20,22,24-27H2,1-5H3/b42-21-/t28-,29-,30-,33-,34+,36-,37-,38+,40+,41+,43+,44-,46?,47?,48?,49-,50-,51-,52?,53+,54+,55+/m1/s1
• InChIKey: ZYMHHOIPAHOADY-JRRKBXPASA-N
• XLogP: 6.73
• TPSA: 201.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	5
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 (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one?

The IUPAC name of (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one (CID 57387855) is (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one.

What is the SMILES notation for (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one?

The canonical SMILES for (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one is C[C@H]1OC(O[C@H]2[C@@H](O)CC(O[C@H]3[C@@H](O)CC(O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7ccccc7O)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H]2OC(c3ccccc3)O[C@@H]21.

What is the InChIKey of (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one?

The InChIKey is ZYMHHOIPAHOADY-JRRKBXPASA-N. The full InChI is InChI=1S/C55H72O15/c1-28-49(68-47-26-41(58)50(29(2)63-47)69-48-27-43-51(30(3)64-48)70-52(67-43)31-11-7-6-8-12-31)40(57)25-46(62-28)65-34-17-19-53(4)33(22-34)15-16-37-38(53)24-44(59)54(5)36(18-20-55(37,54)61)35-23-45(60)66-42(35)21-32-13-9-10-14-39(32)56/h6-14,21,23,28-30,33-34,36-38,40-41,43-44,46-52,56-59,61H,15-20,22,24-27H2,1-5H3/b42-21-/t28-,29-,30-,33-,34+,36-,37-,38+,40+,41+,43+,44-,46?,47?,48?,49-,50-,51-,52?,53+,54+,55+/m1/s1.

What are the key properties of (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one?

(5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one has a molecular weight of 973.17 g/mol, XLogP of 6.73, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(4S,5S,6R)-5-[(4S,5S,6R)-5-[[(3aR,4R,7aS)-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[(2-hydroxyphenyl)methylidene]furan-2-one is sourced from PubChem (CID 57387855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).