[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate

C32H50O2 — CID 54003299

IUPAC[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate
SMILESC#CC(CCCCCCCCCC)C(=O)OC1=CC[C@H]2C(CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1
InChIInChI=1S/C32H50O2/c1-4-6-7-8-9-10-11-12-14-24(5-2)31(33)34-26-17-19-27-25(23-26)16-18-29-28(27)20-22-32(3)21-13-15-30(29)32/h2,17,24-25,27-30H,4,6-16,18-23H2,1,3H3/t24?,25?,27-,28+,29+,30-,32-/m0/s1
InChIKeyKNCZWIYYGKCOIK-KMAAGXGASA-N
MW466.75 g/mol
LogP8.85
Rot. Bonds11

About [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate

[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate (PubChem CID 54003299) has the molecular formula C32H50O2 and a molecular weight of 466.75 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate
PubChem CID54003299
Molecular FormulaC32H50O2
Molecular Weight466.75 g/mol
Exact Mass466.38
IUPAC Name[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate
SMILESC#CC(CCCCCCCCCC)C(=O)OC1=CC[C@H]2C(CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1
InChIInChI=1S/C32H50O2/c1-4-6-7-8-9-10-11-12-14-24(5-2)31(33)34-26-17-19-27-25(23-26)16-18-29-28(27)20-22-32(3)21-13-15-30(29)32/h2,17,24-25,27-30H,4,6-16,18-23H2,1,3H3/t24?,25?,27-,28+,29+,30-,32-/m0/s1
InChIKeyKNCZWIYYGKCOIK-KMAAGXGASA-N
XLogP8.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate?
The IUPAC name of [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate (CID 54003299) is [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate.
What is the SMILES notation for [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate?
The canonical SMILES for [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate is C#CC(CCCCCCCCCC)C(=O)OC1=CC[C@H]2C(CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1.
What is the InChIKey of [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate?
The InChIKey is KNCZWIYYGKCOIK-KMAAGXGASA-N. The full InChI is InChI=1S/C32H50O2/c1-4-6-7-8-9-10-11-12-14-24(5-2)31(33)34-26-17-19-27-25(23-26)16-18-29-28(27)20-22-32(3)21-13-15-30(29)32/h2,17,24-25,27-30H,4,6-16,18-23H2,1,3H3/t24?,25?,27-,28+,29+,30-,32-/m0/s1.
What are the key properties of [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate?
[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate has a molecular weight of 466.75 g/mol, XLogP of 8.85, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate is sourced from PubChem (CID 54003299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).