methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate

C28H42O10 — CID 125030111

About methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate

methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate (PubChem CID 125030111) has the molecular formula C28H42O10 and a molecular weight of 538.63 g/mol. Its IUPAC name is methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate
• PubChem CID: 125030111
• Molecular Formula: C28H42O10
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.28
• IUPAC Name: methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]32C)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C28H42O10/c1-27-9-8-14(29)10-13(27)4-5-15-16-6-7-17(28(16,2)11-18(30)20(15)27)19(31)12-37-26-23(34)21(32)22(33)24(38-26)25(35)36-3/h13-17,20-24,26,29,32-34H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,20-,21-,22-,23+,24-,26+,27+,28-/m1/s1
• InChIKey: BRDFLMMJQYHJSV-OBPNLOEYSA-N
• XLogP: 0.75
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate (CID 125030111) is methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate is COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]32C)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate?

The InChIKey is BRDFLMMJQYHJSV-OBPNLOEYSA-N. The full InChI is InChI=1S/C28H42O10/c1-27-9-8-14(29)10-13(27)4-5-15-16-6-7-17(28(16,2)11-18(30)20(15)27)19(31)12-37-26-23(34)21(32)22(33)24(38-26)25(35)36-3/h13-17,20-24,26,29,32-34H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,20-,21-,22-,23+,24-,26+,27+,28-/m1/s1.

What are the key properties of methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate?

methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate is sourced from PubChem (CID 125030111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).