2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

C56H91FN2O14S2 — CID 170077348

About 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (PubChem CID 170077348) has the molecular formula C56H91FN2O14S2 and a molecular weight of 1099.48 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
• PubChem CID: 170077348
• Molecular Formula: C56H91FN2O14S2
• Molecular Weight: 1099.48 g/mol
• Exact Mass: 1098.59
• IUPAC Name: 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CCCC(=O)O[C@@H]5CC[C@@]6(C)C(C5)C[C@@H](O)[C@H]5[C@@H]7CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]7(F)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C56H91FN2O14S2/c1-33(9-15-47(62)58-25-27-74(66,67)68)39-11-13-41-51-42(19-23-55(39,41)5)53(3)21-17-37(29-35(53)31-45(51)60)72-49(64)7-6-8-50(65)73-38-18-22-54(4)36(30-38)32-46(61)52-43(54)20-24-56(57)40(12-14-44(52)56)34(2)10-16-48(63)59-26-28-75(69,70)71/h33-46,51-52,60-61H,6-32H2,1-5H3,(H,58,62)(H,59,63)(H,66,67,68)(H,69,70,71)/t33-,34-,35?,36?,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,51+,52-,53+,54+,55-,56+/m1/s1
• InChIKey: VPVVYFYMKZHPLU-MPDADEESSA-N
• XLogP: 7.78
• TPSA: 260.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.48
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (CID 170077348) is 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CCCC(=O)O[C@@H]5CC[C@@]6(C)C(C5)C[C@@H](O)[C@H]5[C@@H]7CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]7(F)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

The InChIKey is VPVVYFYMKZHPLU-MPDADEESSA-N. The full InChI is InChI=1S/C56H91FN2O14S2/c1-33(9-15-47(62)58-25-27-74(66,67)68)39-11-13-41-51-42(19-23-55(39,41)5)53(3)21-17-37(29-35(53)31-45(51)60)72-49(64)7-6-8-50(65)73-38-18-22-54(4)36(30-38)32-46(61)52-43(54)20-24-56(57)40(12-14-44(52)56)34(2)10-16-48(63)59-26-28-75(69,70)71/h33-46,51-52,60-61H,6-32H2,1-5H3,(H,58,62)(H,59,63)(H,66,67,68)(H,69,70,71)/t33-,34-,35?,36?,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,51+,52-,53+,54+,55-,56+/m1/s1.

What are the key properties of 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid has a molecular weight of 1099.48 g/mol, XLogP of 7.78, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[5-[[(3R,7R,8R,9S,10S,13S,14S,17R)-13-fluoro-7-hydroxy-10-methyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 170077348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).