(5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one

C42H60O11 — CID 123638718

About (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one

(5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one (PubChem CID 123638718) has the molecular formula C42H60O11 and a molecular weight of 740.93 g/mol. Its IUPAC name is (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one.

Molecular Properties

• Compound Name: (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one
• PubChem CID: 123638718
• Molecular Formula: C42H60O11
• Molecular Weight: 740.93 g/mol
• Exact Mass: 740.41
• IUPAC Name: (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one
• SMILES: CC1O[C@H](OC2C(C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C6CC(=O)O/C6=C\c6ccccc6)CC[C@]54O)C3)C[C@H]2O)C[C@@H](O)C1O
• InChI: InChI=1S/C42H60O11/c1-22-38(47)31(43)20-37(49-22)53-39-23(2)50-36(21-32(39)44)51-26-12-14-40(3)25(17-26)10-11-29-30(40)19-34(45)41(4)28(13-15-42(29,41)48)27-18-35(46)52-33(27)16-24-8-6-5-7-9-24/h5-9,16,22-23,25-32,34,36-39,43-45,47-48H,10-15,17-21H2,1-4H3/b33-16-/t22?,23?,25-,26+,27?,28-,29-,30+,31-,32-,34-,36+,37-,38?,39?,40+,41+,42+/m1/s1
• InChIKey: WFNSPFVSLICVSN-DSHQEJNCSA-N
• XLogP: 4.46
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.93
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one?

The IUPAC name of (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one (CID 123638718) is (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one.

What is the SMILES notation for (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one?

The canonical SMILES for (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one is CC1O[C@H](OC2C(C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C6CC(=O)O/C6=C\c6ccccc6)CC[C@]54O)C3)C[C@H]2O)C[C@@H](O)C1O.

What is the InChIKey of (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one?

The InChIKey is WFNSPFVSLICVSN-DSHQEJNCSA-N. The full InChI is InChI=1S/C42H60O11/c1-22-38(47)31(43)20-37(49-22)53-39-23(2)50-36(21-32(39)44)51-26-12-14-40(3)25(17-26)10-11-29-30(40)19-34(45)41(4)28(13-15-42(29,41)48)27-18-35(46)52-33(27)16-24-8-6-5-7-9-24/h5-9,16,22-23,25-32,34,36-39,43-45,47-48H,10-15,17-21H2,1-4H3/b33-16-/t22?,23?,25-,26+,27?,28-,29-,30+,31-,32-,34-,36+,37-,38?,39?,40+,41+,42+/m1/s1.

What are the key properties of (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one?

(5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one has a molecular weight of 740.93 g/mol, XLogP of 4.46, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-benzylidene-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-4,5-dihydroxy-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]oxolan-2-one is sourced from PubChem (CID 123638718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).