[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne

C86H137NO11 — CID 160655708

About [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne

[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne (PubChem CID 160655708) has the molecular formula C86H137NO11 and a molecular weight of 1361.04 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne.

Molecular Properties

• Compound Name: [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne
• PubChem CID: 160655708
• Molecular Formula: C86H137NO11
• Molecular Weight: 1361.04 g/mol
• Exact Mass: 1360.02
• IUPAC Name: [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne
• SMILES: C.C.C#CC#CC#CC#CC.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(CO)[C@H]3CC[C@]12C.CCCC(=O)OC[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.CCN=C=O.CC[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.CO
• InChI: InChI=1S/C26H42O4.C23H38O2.C22H36O3.C9H4.C3H5NO.CH4O.2CH4/c1-5-6-23(28)30-16-26-14-13-24(3,29)15-18(26)7-8-19-21-10-9-20(17(2)27)25(21,4)12-11-22(19)26;1-5-23-13-12-21(3,25)14-16(23)6-7-17-19-9-8-18(15(2)24)22(19,4)11-10-20(17)23;1-14(24)17-6-7-18-16-5-4-15-12-20(2,25)10-11-22(15,13-23)19(16)8-9-21(17,18)3;1-3-5-7-9-8-6-4-2;1-2-4-3-5;1-2;;/h18-22,29H,5-16H2,1-4H3;16-20,25H,5-14H2,1-4H3;15-19,23,25H,4-13H2,1-3H3;1H,2H3;2H2,1H3;2H,1H3;2*1H4/t18-,19-,20+,21-,22-,24+,25+,26+;16-,17-,18+,19-,20-,21+,22+,23-;15-,16-,17+,18-,19-,20+,21+,22+;;;;;/m000...../s1
• InChIKey: RLABKVXWYPZBHM-HNUKKASZSA-N
• XLogP: 16.51
• TPSA: 208.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.04
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne?

The IUPAC name of [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne (CID 160655708) is [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne.

What is the SMILES notation for [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne?

The canonical SMILES for [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne is C.C.C#CC#CC#CC#CC.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(CO)[C@H]3CC[C@]12C.CCCC(=O)OC[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.CCN=C=O.CC[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.CO.

What is the InChIKey of [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne?

The InChIKey is RLABKVXWYPZBHM-HNUKKASZSA-N. The full InChI is InChI=1S/C26H42O4.C23H38O2.C22H36O3.C9H4.C3H5NO.CH4O.2CH4/c1-5-6-23(28)30-16-26-14-13-24(3,29)15-18(26)7-8-19-21-10-9-20(17(2)27)25(21,4)12-11-22(19)26;1-5-23-13-12-21(3,25)14-16(23)6-7-17-19-9-8-18(15(2)24)22(19,4)11-10-20(17)23;1-14(24)17-6-7-18-16-5-4-15-12-20(2,25)10-11-22(15,13-23)19(16)8-9-21(17,18)3;1-3-5-7-9-8-6-4-2;1-2-4-3-5;1-2;;/h18-22,29H,5-16H2,1-4H3;16-20,25H,5-14H2,1-4H3;15-19,23,25H,4-13H2,1-3H3;1H,2H3;2H2,1H3;2H,1H3;2*1H4/t18-,19-,20+,21-,22-,24+,25+,26+;16-,17-,18+,19-,20-,21+,22+,23-;15-,16-,17+,18-,19-,20+,21+,22+;;;;;/m000...../s1.

What are the key properties of [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne?

[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne has a molecular weight of 1361.04 g/mol, XLogP of 16.51, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne is sourced from PubChem (CID 160655708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).