3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid

C37H50O9 — CID 70541209

About 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid

3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid (PubChem CID 70541209) has the molecular formula C37H50O9 and a molecular weight of 638.80 g/mol. Its IUPAC name is 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid
• PubChem CID: 70541209
• Molecular Formula: C37H50O9
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.35
• IUPAC Name: 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid
• SMILES: C[C@]12CC[C@H](OC(=O)CC(CCCc3ccc(O)cc3)CC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CCC12O
• InChI: InChI=1S/C37H50O9/c1-35-14-12-27(46-34(43)17-23(16-32(40)41)5-3-4-22-6-9-26(38)10-7-22)19-25(35)8-11-29-30(35)20-31(39)36(2)28(13-15-37(29,36)44)24-18-33(42)45-21-24/h6-7,9-10,18,23,25,27-31,38-39,44H,3-5,8,11-17,19-21H2,1-2H3,(H,40,41)/t23?,25-,27+,28-,29-,30+,31-,35+,36+,37?/m1/s1
• InChIKey: NFCIADMNWQAZSU-AFBJUYOZSA-N
• XLogP: 5.34
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.80
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid?

The IUPAC name of 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid (CID 70541209) is 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid.

What is the SMILES notation for 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid?

The canonical SMILES for 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid is C[C@]12CC[C@H](OC(=O)CC(CCCc3ccc(O)cc3)CC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CCC12O.

What is the InChIKey of 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid?

The InChIKey is NFCIADMNWQAZSU-AFBJUYOZSA-N. The full InChI is InChI=1S/C37H50O9/c1-35-14-12-27(46-34(43)17-23(16-32(40)41)5-3-4-22-6-9-26(38)10-7-22)19-25(35)8-11-29-30(35)20-31(39)36(2)28(13-15-37(29,36)44)24-18-33(42)45-21-24/h6-7,9-10,18,23,25,27-31,38-39,44H,3-5,8,11-17,19-21H2,1-2H3,(H,40,41)/t23?,25-,27+,28-,29-,30+,31-,35+,36+,37?/m1/s1.

What are the key properties of 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid?

3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid has a molecular weight of 638.80 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid is sourced from PubChem (CID 70541209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).