(4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

C29H46O12 — CID 125041218

About (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

(4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 125041218) has the molecular formula C29H46O12 and a molecular weight of 586.68 g/mol. Its IUPAC name is (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
• PubChem CID: 125041218
• Molecular Formula: C29H46O12
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.30
• IUPAC Name: (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
• SMILES: C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@@H]4[C@@H](O)C[C@]5(C)[C@H]([C@@H]6COC(=O)C6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+,21+,22+,23-,24-,25+,26-,27-,28-,29+/m1/s1
• InChIKey: ZTFGOPUOTATSAL-QTGKBHEASA-N
• XLogP: -1.44
• TPSA: 206.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

The IUPAC name of (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 125041218) is (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

What is the SMILES notation for (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

The canonical SMILES for (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@@H]4[C@@H](O)C[C@]5(C)[C@H]([C@@H]6COC(=O)C6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

The InChIKey is ZTFGOPUOTATSAL-QTGKBHEASA-N. The full InChI is InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+,21+,22+,23-,24-,25+,26-,27-,28-,29+/m1/s1.

What are the key properties of (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

(4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 586.68 g/mol, XLogP of -1.44, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 125041218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).