acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne

C200H218O17 — CID 157123471

IUPACacetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne
SMILESC.C#C.C#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(COC)[C@H]3CC[C@]12C.COC[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)O)[C@@]3(C)CC[C@@H]12.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O.C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O
InChIInChI=1S/C23H40O3.C23H38O2.C22H2.C21H34O3.C21H4.C20H30O3.C20H6.C19H28O3.C19H26O3.C9H4.C2H2.CH4/c1-15(24)18-7-8-19-17-6-5-16-13-21(2,25)11-12-23(16,14-26-4)20(17)9-10-22(18,19)3;1-5-16-7-9-19-18-8-6-17-14-21(2,24)12-13-23(17,15-25-4)20(18)10-11-22(16,19)3;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-19(23)10-11-21(13-24-3)14(12-19)4-5-15-16-6-7-18(22)20(16,2)9-8-17(15)21;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-13-11-14(21)7-10-20(13,17)12-23-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;2*1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20;1-3-5-7-9-8-6-4-2;1-2;/h15-20,24-25H,5-14H2,1-4H3;5,17-20,24H,6-15H2,1-4H3;1-2H;14-17,23H,4-13H2,1-3H3;1H,2H3;13,15-17H,3-12H2,1-2H3;1-2H3;12,14-16,20H,2-11H2,1H3;10,14-16,20H,2-9,11H2,1H3;1H,2H3;1-2H;1H4/t15?,16-,17+,18-,19+,20+,21-,22-,23-;17-,18+,19+,20+,21-,22-,23-;;14-,15+,16+,17+,19-,20+,21-;;13-,15+,16+,17+,19+,20-;;12-,14+,15+,16+,18+,19-;14-,15-,16-,18-,19+;;;/m11.1.1.10.../s1
InChIKeyAIGBBKJEUFYVMN-GJOROREISA-N
MW2893.93 g/mol
LogP27.27
Rot. Bonds11

About acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne

acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne (PubChem CID 157123471) has the molecular formula C200H218O17 and a molecular weight of 2893.93 g/mol. Its IUPAC name is acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne.

Molecular Properties

Compound Nameacetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne
PubChem CID157123471
Molecular FormulaC200H218O17
Molecular Weight2893.93 g/mol
Exact Mass2891.62
IUPAC Nameacetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne
SMILESC.C#C.C#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(COC)[C@H]3CC[C@]12C.COC[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)O)[C@@]3(C)CC[C@@H]12.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O.C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O
InChIInChI=1S/C23H40O3.C23H38O2.C22H2.C21H34O3.C21H4.C20H30O3.C20H6.C19H28O3.C19H26O3.C9H4.C2H2.CH4/c1-15(24)18-7-8-19-17-6-5-16-13-21(2,25)11-12-23(16,14-26-4)20(17)9-10-22(18,19)3;1-5-16-7-9-19-18-8-6-17-14-21(2,24)12-13-23(17,15-25-4)20(18)10-11-22(16,19)3;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-19(23)10-11-21(13-24-3)14(12-19)4-5-15-16-6-7-18(22)20(16,2)9-8-17(15)21;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-13-11-14(21)7-10-20(13,17)12-23-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;2*1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20;1-3-5-7-9-8-6-4-2;1-2;/h15-20,24-25H,5-14H2,1-4H3;5,17-20,24H,6-15H2,1-4H3;1-2H;14-17,23H,4-13H2,1-3H3;1H,2H3;13,15-17H,3-12H2,1-2H3;1-2H3;12,14-16,20H,2-11H2,1H3;10,14-16,20H,2-9,11H2,1H3;1H,2H3;1-2H;1H4/t15?,16-,17+,18-,19+,20+,21-,22-,23-;17-,18+,19+,20+,21-,22-,23-;;14-,15+,16+,17+,19-,20+,21-;;13-,15+,16+,17+,19+,20-;;12-,14+,15+,16+,18+,19-;14-,15-,16-,18-,19+;;;/m11.1.1.10.../s1
InChIKeyAIGBBKJEUFYVMN-GJOROREISA-N
XLogP27.27
TPSA277.79 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002893.93
LogP ≤ 527.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne with MolForge

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Related Compounds

CID 158345905
CID 158345905
(3R,5R,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122452673
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
(3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 159390755
10-(ethoxymethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123227217
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 122485179
(3aR,3bS,5aS,8aS,8bS)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
CID 50990736
(3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
CID 98568450
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660

Frequently Asked Questions

What is the IUPAC name of acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne?
The IUPAC name of acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne (CID 157123471) is acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne.
What is the SMILES notation for acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne?
The canonical SMILES for acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne is C.C#C.C#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC=C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(COC)[C@H]3CC[C@]12C.COC[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)O)[C@@]3(C)CC[C@@H]12.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O.C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O.
What is the InChIKey of acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne?
The InChIKey is AIGBBKJEUFYVMN-GJOROREISA-N. The full InChI is InChI=1S/C23H40O3.C23H38O2.C22H2.C21H34O3.C21H4.C20H30O3.C20H6.C19H28O3.C19H26O3.C9H4.C2H2.CH4/c1-15(24)18-7-8-19-17-6-5-16-13-21(2,25)11-12-23(16,14-26-4)20(17)9-10-22(18,19)3;1-5-16-7-9-19-18-8-6-17-14-21(2,24)12-13-23(17,15-25-4)20(18)10-11-22(16,19)3;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-19(23)10-11-21(13-24-3)14(12-19)4-5-15-16-6-7-18(22)20(16,2)9-8-17(15)21;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-13-11-14(21)7-10-20(13,17)12-23-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;2*1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20;1-3-5-7-9-8-6-4-2;1-2;/h15-20,24-25H,5-14H2,1-4H3;5,17-20,24H,6-15H2,1-4H3;1-2H;14-17,23H,4-13H2,1-3H3;1H,2H3;13,15-17H,3-12H2,1-2H3;1-2H3;12,14-16,20H,2-11H2,1H3;10,14-16,20H,2-9,11H2,1H3;1H,2H3;1-2H;1H4/t15?,16-,17+,18-,19+,20+,21-,22-,23-;17-,18+,19+,20+,21-,22-,23-;;14-,15+,16+,17+,19-,20+,21-;;13-,15+,16+,17+,19+,20-;;12-,14+,15+,16+,18+,19-;14-,15-,16-,18-,19+;;;/m11.1.1.10.../s1.
What are the key properties of acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne?
acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne has a molecular weight of 2893.93 g/mol, XLogP of 27.27, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne is sourced from PubChem (CID 157123471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).