methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate

C30H47NO12 — CID 10393995

About methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate

methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 10393995) has the molecular formula C30H47NO12 and a molecular weight of 613.70 g/mol. Its IUPAC name is methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
• PubChem CID: 10393995
• Molecular Formula: C30H47NO12
• Molecular Weight: 613.70 g/mol
• Exact Mass: 613.31
• IUPAC Name: methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
• SMILES: CNCCOC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]3(C)C(=O)OC)[C@H]1C
• InChI: InChI=1S/C30H47NO12/c1-14-15(12-19(33)41-11-10-31-4)6-7-16-20(14)22(35)24(37)26-29(16,2)9-8-18(30(26,3)28(39)40-5)43-27-25(38)23(36)21(34)17(13-32)42-27/h12,14,16-18,20-23,25-27,31-32,34-36,38H,6-11,13H2,1-5H3/b15-12+/t14-,16-,17+,18-,20-,21+,22+,23-,25+,26+,27-,29+,30-/m0/s1
• InChIKey: BPAZNPBSKPMFHH-BYCOSLBDSA-N
• XLogP: -0.94
• TPSA: 201.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.70
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate?

The IUPAC name of methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate (CID 10393995) is methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate.

What is the SMILES notation for methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate?

The canonical SMILES for methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate is CNCCOC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]3(C)C(=O)OC)[C@H]1C.

What is the InChIKey of methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate?

The InChIKey is BPAZNPBSKPMFHH-BYCOSLBDSA-N. The full InChI is InChI=1S/C30H47NO12/c1-14-15(12-19(33)41-11-10-31-4)6-7-16-20(14)22(35)24(37)26-29(16,2)9-8-18(30(26,3)28(39)40-5)43-27-25(38)23(36)21(34)17(13-32)42-27/h12,14,16-18,20-23,25-27,31-32,34-36,38H,6-11,13H2,1-5H3/b15-12+/t14-,16-,17+,18-,20-,21+,22+,23-,25+,26+,27-,29+,30-/m0/s1.

What are the key properties of methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate?

methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 613.70 g/mol, XLogP of -0.94, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 10393995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).