acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene

C27H44O2 — CID 145266334

IUPACacetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
SMILESC#C.C=C.C[C@]12CCC3[C@@H](CC[C@@H]4CCCC[C@]34C)C1CCC2CCCC(=O)O
InChIInChI=1S/C23H38O2.C2H4.C2H2/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22;2*1-2/h16-20H,3-15H2,1-2H3,(H,24,25);1-2H2;1-2H/t16-,17?,18-,19?,20?,22-,23+;;/m0../s1
InChIKeyLRIVNCUHYHGLOF-IPRITDOMSA-N
MW400.65 g/mol
LogP7.34
Rot. Bonds4

About acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene

acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene (PubChem CID 145266334) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene.

Molecular Properties

Compound Nameacetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
PubChem CID145266334
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Nameacetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
SMILESC#C.C=C.C[C@]12CCC3[C@@H](CC[C@@H]4CCCC[C@]34C)C1CCC2CCCC(=O)O
InChIInChI=1S/C23H38O2.C2H4.C2H2/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22;2*1-2/h16-20H,3-15H2,1-2H3,(H,24,25);1-2H2;1-2H/t16-,17?,18-,19?,20?,22-,23+;;/m0../s1
InChIKeyLRIVNCUHYHGLOF-IPRITDOMSA-N
XLogP7.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene with MolForge

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Related Compounds

bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane;2-methylbutane
CID 145259156
acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide
CID 142305150
2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane
CID 172568184
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid
CID 142566750
4-(3-ethynyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 142051791
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal;methanol
CID 177226509

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene?
The IUPAC name of acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene (CID 145266334) is acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene.
What is the SMILES notation for acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene?
The canonical SMILES for acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene is C#C.C=C.C[C@]12CCC3[C@@H](CC[C@@H]4CCCC[C@]34C)C1CCC2CCCC(=O)O.
What is the InChIKey of acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene?
The InChIKey is LRIVNCUHYHGLOF-IPRITDOMSA-N. The full InChI is InChI=1S/C23H38O2.C2H4.C2H2/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22;2*1-2/h16-20H,3-15H2,1-2H3,(H,24,25);1-2H2;1-2H/t16-,17?,18-,19?,20?,22-,23+;;/m0../s1.
What are the key properties of acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene?
acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene has a molecular weight of 400.65 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene is sourced from PubChem (CID 145266334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).