methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate

C31H54O6 — CID 141455942

About methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate

methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate (PubChem CID 141455942) has the molecular formula C31H54O6 and a molecular weight of 522.77 g/mol. Its IUPAC name is methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate.

Molecular Properties

• Compound Name: methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate
• PubChem CID: 141455942
• Molecular Formula: C31H54O6
• Molecular Weight: 522.77 g/mol
• Exact Mass: 522.39
• IUPAC Name: methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate
• SMILES: COC(=O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OCCO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C
• InChI: InChI=1S/C31H54O6/c1-18(2)22(29(35)36-6)8-7-19(3)23-9-10-24-28-25(17-27(34)31(23,24)5)30(4)12-11-21(37-14-13-32)15-20(30)16-26(28)33/h18-28,32-34H,7-17H2,1-6H3/t19-,20+,21-,22?,23-,24+,25+,26-,27+,28+,30+,31-/m1/s1
• InChIKey: YXBJJDXHNAECSZ-WOXDTHHSSA-N
• XLogP: 4.83
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.77
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate (CID 141455942) is methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate.

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

The canonical SMILES for methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate is COC(=O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OCCO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C.

What is the InChIKey of methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate?

The InChIKey is YXBJJDXHNAECSZ-WOXDTHHSSA-N. The full InChI is InChI=1S/C31H54O6/c1-18(2)22(29(35)36-6)8-7-19(3)23-9-10-24-28-25(17-27(34)31(23,24)5)30(4)12-11-21(37-14-13-32)15-20(30)16-26(28)33/h18-28,32-34H,7-17H2,1-6H3/t19-,20+,21-,22?,23-,24+,25+,26-,27+,28+,30+,31-/m1/s1.

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

methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate has a molecular weight of 522.77 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate is sourced from PubChem (CID 141455942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).