[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C34H50FNO4 — CID 176656916

IUPAC[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCN(C)C(=O)c5ccccc5F)CC[C@H]4[C@@H]3CC[C@@]2(C)[C@H]1O
InChIInChI=1S/C34H50FNO4/c1-21(16-20-36(6)31(39)24-9-7-8-10-28(24)35)25-11-12-26-23-13-18-34(5)30(38)29(40-22(2)37)15-19-33(34,4)27(23)14-17-32(25,26)3/h7-10,21,23,25-27,29-30,38H,11-20H2,1-6H3/t21-,23+,25-,26+,27+,29+,30+,32-,33-,34+/m1/s1
InChIKeyXXNIDPTVNHXHJB-HYFBMWEWSA-N
MW555.78 g/mol
LogP6.88
Rot. Bonds6

About [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 176656916) has the molecular formula C34H50FNO4 and a molecular weight of 555.78 g/mol. Its IUPAC name is [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID176656916
Molecular FormulaC34H50FNO4
Molecular Weight555.78 g/mol
Exact Mass555.37
IUPAC Name[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCN(C)C(=O)c5ccccc5F)CC[C@H]4[C@@H]3CC[C@@]2(C)[C@H]1O
InChIInChI=1S/C34H50FNO4/c1-21(16-20-36(6)31(39)24-9-7-8-10-28(24)35)25-11-12-26-23-13-18-34(5)30(38)29(40-22(2)37)15-19-33(34,4)27(23)14-17-32(25,26)3/h7-10,21,23,25-27,29-30,38H,11-20H2,1-6H3/t21-,23+,25-,26+,27+,29+,30+,32-,33-,34+/m1/s1
InChIKeyXXNIDPTVNHXHJB-HYFBMWEWSA-N
XLogP6.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 176656916) is [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCN(C)C(=O)c5ccccc5F)CC[C@H]4[C@@H]3CC[C@@]2(C)[C@H]1O.
What is the InChIKey of [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is XXNIDPTVNHXHJB-HYFBMWEWSA-N. The full InChI is InChI=1S/C34H50FNO4/c1-21(16-20-36(6)31(39)24-9-7-8-10-28(24)35)25-11-12-26-23-13-18-34(5)30(38)29(40-22(2)37)15-19-33(34,4)27(23)14-17-32(25,26)3/h7-10,21,23,25-27,29-30,38H,11-20H2,1-6H3/t21-,23+,25-,26+,27+,29+,30+,32-,33-,34+/m1/s1.
What are the key properties of [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 555.78 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2-fluorobenzoyl)-methylamino]butan-2-yl]-4-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 176656916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).