[(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

C53H88O4 — CID 88812083

IUPAC[(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILESC#C[C@]1(OC(=O)CCCCCCCCCCCCCCC)C=C[C@H]2[C@@H]3CCC4=C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C53H88O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-50(54)56-45-36-38-46-44(43-45)35-37-48-47(46)39-41-52(7-3)49(48)40-42-53(52,8-4)57-51(55)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h4,40,42-43,45-49H,5-7,9-39,41H2,1-3H3/t45-,46-,47+,48+,49-,52-,53-/m0/s1
InChIKeyBQUSCCIATSDOPT-WLURDDNTSA-N
MW789.28 g/mol
LogP15.51
Rot. Bonds31

About [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

[(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate (PubChem CID 88812083) has the molecular formula C53H88O4 and a molecular weight of 789.28 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
PubChem CID88812083
Molecular FormulaC53H88O4
Molecular Weight789.28 g/mol
Exact Mass788.67
IUPAC Name[(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILESC#C[C@]1(OC(=O)CCCCCCCCCCCCCCC)C=C[C@H]2[C@@H]3CCC4=C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C53H88O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-50(54)56-45-36-38-46-44(43-45)35-37-48-47(46)39-41-52(7-3)49(48)40-42-53(52,8-4)57-51(55)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h4,40,42-43,45-49H,5-7,9-39,41H2,1-3H3/t45-,46-,47+,48+,49-,52-,53-/m0/s1
InChIKeyBQUSCCIATSDOPT-WLURDDNTSA-N
XLogP15.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.28
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate (CID 88812083) is [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate is C#C[C@]1(OC(=O)CCCCCCCCCCCCCCC)C=C[C@H]2[C@@H]3CCC4=C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@@H]4[C@H]3CC[C@@]21CC.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?
The InChIKey is BQUSCCIATSDOPT-WLURDDNTSA-N. The full InChI is InChI=1S/C53H88O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-50(54)56-45-36-38-46-44(43-45)35-37-48-47(46)39-41-52(7-3)49(48)40-42-53(52,8-4)57-51(55)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h4,40,42-43,45-49H,5-7,9-39,41H2,1-3H3/t45-,46-,47+,48+,49-,52-,53-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?
[(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate has a molecular weight of 789.28 g/mol, XLogP of 15.51, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hexadecanoyloxy-2,3,6,7,8,9,10,11,12,14-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate is sourced from PubChem (CID 88812083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).