methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate

C40H62O12 — CID 11787487

About methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate (PubChem CID 11787487) has the molecular formula C40H62O12 and a molecular weight of 734.92 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
• PubChem CID: 11787487
• Molecular Formula: C40H62O12
• Molecular Weight: 734.92 g/mol
• Exact Mass: 734.42
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C40H62O12/c1-20(2)34(42)49-30-31(50-35(43)21(3)4)33(51-36(44)22(5)6)38(52-32(30)37(45)46-10)48-29-14-13-27-26-12-11-24-19-25(47-23(7)41)15-17-39(24,8)28(26)16-18-40(27,29)9/h20-22,24-33,38H,11-19H2,1-10H3/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33+,38+,39-,40-/m0/s1
• InChIKey: AURGXLKKSQUTCS-OBIJFTJGSA-N
• XLogP: 5.95
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.92
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate (CID 11787487) is methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

The InChIKey is AURGXLKKSQUTCS-OBIJFTJGSA-N. The full InChI is InChI=1S/C40H62O12/c1-20(2)34(42)49-30-31(50-35(43)21(3)4)33(51-36(44)22(5)6)38(52-32(30)37(45)46-10)48-29-14-13-27-26-12-11-24-19-25(47-23(7)41)15-17-39(24,8)28(26)16-18-40(27,29)9/h20-22,24-33,38H,11-19H2,1-10H3/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33+,38+,39-,40-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate has a molecular weight of 734.92 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 11787487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).