[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate

C38H53F3O2 — CID 139425432

IUPAC[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C1CC3
InChIInChI=1S/C38H53F3O2/c1-24(2)10-9-11-25(3)28-18-22-37(8)30-16-17-31-34(4,5)32(20-21-35(31,6)29(30)19-23-36(28,37)7)43-33(42)26-12-14-27(15-13-26)38(39,40)41/h10,12-15,25,28,31-32H,9,11,16-23H2,1-8H3/t25-,28-,31?,32+,35-,36-,37+/m1/s1
InChIKeyVWBRUBQFMXRMLM-LVYNMYDLSA-N
MW598.83 g/mol
LogP11.36
Rot. Bonds6

About [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate

[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate (PubChem CID 139425432) has the molecular formula C38H53F3O2 and a molecular weight of 598.83 g/mol. Its IUPAC name is [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
PubChem CID139425432
Molecular FormulaC38H53F3O2
Molecular Weight598.83 g/mol
Exact Mass598.40
IUPAC Name[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C1CC3
InChIInChI=1S/C38H53F3O2/c1-24(2)10-9-11-25(3)28-18-22-37(8)30-16-17-31-34(4,5)32(20-21-35(31,6)29(30)19-23-36(28,37)7)43-33(42)26-12-14-27(15-13-26)38(39,40)41/h10,12-15,25,28,31-32H,9,11,16-23H2,1-8H3/t25-,28-,31?,32+,35-,36-,37+/m1/s1
InChIKeyVWBRUBQFMXRMLM-LVYNMYDLSA-N
XLogP11.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate (CID 139425432) is [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C1CC3.
What is the InChIKey of [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is VWBRUBQFMXRMLM-LVYNMYDLSA-N. The full InChI is InChI=1S/C38H53F3O2/c1-24(2)10-9-11-25(3)28-18-22-37(8)30-16-17-31-34(4,5)32(20-21-35(31,6)29(30)19-23-36(28,37)7)43-33(42)26-12-14-27(15-13-26)38(39,40)41/h10,12-15,25,28,31-32H,9,11,16-23H2,1-8H3/t25-,28-,31?,32+,35-,36-,37+/m1/s1.
What are the key properties of [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 598.83 g/mol, XLogP of 11.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 139425432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).