[(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C37H54FNO3 — CID 169088837

IUPAC[(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCN(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(=O)c1ccccc1F
InChIInChI=1S/C37H54FNO3/c1-9-39(33(41)26-12-10-11-13-30(26)38)23-19-24(2)27-16-21-37(8)29-14-15-31-34(4,5)32(42-25(3)40)18-20-35(31,6)28(29)17-22-36(27,37)7/h10-13,24,27,31-32H,9,14-23H2,1-8H3/t24-,27-,31+,32+,35-,36-,37+/m1/s1
InChIKeyCZTXLZBIWCGYMJ-LANYEUAOSA-N
MW579.84 g/mol
LogP8.99
Rot. Bonds7

About [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 169088837) has the molecular formula C37H54FNO3 and a molecular weight of 579.84 g/mol. Its IUPAC name is [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID169088837
Molecular FormulaC37H54FNO3
Molecular Weight579.84 g/mol
Exact Mass579.41
IUPAC Name[(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCCN(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(=O)c1ccccc1F
InChIInChI=1S/C37H54FNO3/c1-9-39(33(41)26-12-10-11-13-30(26)38)23-19-24(2)27-16-21-37(8)29-14-15-31-34(4,5)32(42-25(3)40)18-20-35(31,6)28(29)17-22-36(27,37)7/h10-13,24,27,31-32H,9,14-23H2,1-8H3/t24-,27-,31+,32+,35-,36-,37+/m1/s1
InChIKeyCZTXLZBIWCGYMJ-LANYEUAOSA-N
XLogP8.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.84
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 169088837) is [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CCN(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(=O)c1ccccc1F.
What is the InChIKey of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is CZTXLZBIWCGYMJ-LANYEUAOSA-N. The full InChI is InChI=1S/C37H54FNO3/c1-9-39(33(41)26-12-10-11-13-30(26)38)23-19-24(2)27-16-21-37(8)29-14-15-31-34(4,5)32(42-25(3)40)18-20-35(31,6)28(29)17-22-36(27,37)7/h10-13,24,27,31-32H,9,14-23H2,1-8H3/t24-,27-,31+,32+,35-,36-,37+/m1/s1.
What are the key properties of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 579.84 g/mol, XLogP of 8.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-4-[ethyl-(2-fluorobenzoyl)amino]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 169088837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).