(5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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

C51H72O15 — CID 140635251

About (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 140635251) has the molecular formula C51H72O15 and a molecular weight of 925.12 g/mol. Its IUPAC name is (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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: 140635251
• Molecular Formula: C51H72O15
• Molecular Weight: 925.12 g/mol
• Exact Mass: 924.49
• IUPAC Name: (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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: CC1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)O/C5=C\c5ccccc5O)CC[C@]43O)C2)C[C@@H](O)C1O[C@@H]1C[C@@H](O)C(O[C@H]2C[C@H]3OC(C)(C)OC3C(C)O2)C(C)O1
• InChI: InChI=1S/C51H72O15/c1-25-45(63-43-23-37(54)46(26(2)59-43)64-44-24-39-47(27(3)60-44)66-48(4,5)65-39)36(53)22-42(58-25)61-30-14-16-49(6)29(19-30)12-13-33-34(49)21-40(55)50(7)32(15-17-51(33,50)57)31-20-41(56)62-38(31)18-28-10-8-9-11-35(28)52/h8-11,18,20,25-27,29-30,32-34,36-37,39-40,42-47,52-55,57H,12-17,19,21-24H2,1-7H3/b38-18-/t25?,26?,27?,29-,30+,32-,33-,34+,36-,37-,39-,40-,42+,43-,44+,45?,46?,47?,49+,50+,51+/m1/s1
• InChIKey: JXRHWBFDGCHTPE-SJFBUOSKSA-N
• XLogP: 5.76
• TPSA: 201.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.12
LogP ≤ 5	5.76
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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 140635251) is (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 CC1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)O/C5=C\c5ccccc5O)CC[C@]43O)C2)C[C@@H](O)C1O[C@@H]1C[C@@H](O)C(O[C@H]2C[C@H]3OC(C)(C)OC3C(C)O2)C(C)O1.

What is the InChIKey of (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 JXRHWBFDGCHTPE-SJFBUOSKSA-N. The full InChI is InChI=1S/C51H72O15/c1-25-45(63-43-23-37(54)46(26(2)59-43)64-44-24-39-47(27(3)60-44)66-48(4,5)65-39)36(53)22-42(58-25)61-30-14-16-49(6)29(19-30)12-13-33-34(49)21-40(55)50(7)32(15-17-51(33,50)57)31-20-41(56)62-38(31)18-28-10-8-9-11-35(28)52/h8-11,18,20,25-27,29-30,32-34,36-37,39-40,42-47,52-55,57H,12-17,19,21-24H2,1-7H3/b38-18-/t25?,26?,27?,29-,30+,32-,33-,34+,36-,37-,39-,40-,42+,43-,44+,45?,46?,47?,49+,50+,51+/m1/s1.

What are the key properties of (5Z)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 925.12 g/mol, XLogP of 5.76, 8 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-[(2R,4R)-5-[(2R,4R)-5-[[(6S,7aR)-2,2,4-trimethyl-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 140635251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).