acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

C20H32 — CID 173234052

IUPACacetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESC#C.C[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H30.C2H2/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;1-2/h13-17H,2-12H2,1H3;1-2H/t13?,14-,15+,16+,17-,18-;/m0./s1
InChIKeyGONWSDDBPHZZKY-LBSXMSKVSA-N
MW272.48 g/mol
LogP5.67
Rot. Bonds

About acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (PubChem CID 173234052) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Nameacetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
PubChem CID173234052
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Nameacetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESC#C.C[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H30.C2H2/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;1-2/h13-17H,2-12H2,1H3;1-2H/t13?,14-,15+,16+,17-,18-;/m0./s1
InChIKeyGONWSDDBPHZZKY-LBSXMSKVSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3R,5R,8R,9R,10S,13S,14S)-3-ethynyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21310338
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
11,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 143147674
disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate
CID 69021763
(2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 138552108
(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine
CID 141193389
(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130330233
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one
CID 22795658
(8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid
CID 150834881
2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid
CID 118938607
(2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22295394
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460

Frequently Asked Questions

What is the IUPAC name of acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The IUPAC name of acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (CID 173234052) is acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is C#C.C[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2.
What is the InChIKey of acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The InChIKey is GONWSDDBPHZZKY-LBSXMSKVSA-N. The full InChI is InChI=1S/C18H30.C2H2/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;1-2/h13-17H,2-12H2,1H3;1-2H/t13?,14-,15+,16+,17-,18-;/m0./s1.
What are the key properties of acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene has a molecular weight of 272.48 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 173234052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).