2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane

C60H97BrN4O10 — CID 161411766

IUPAC2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane
SMILESC.C.CCOC(=O)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](OCC)C[C@]5(C)[C@H]4CC[C@]23C)n1.CCOC(=O)c1ccn[nH]1.CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C[C@@H]1O
InChIInChI=1S/C29H44N2O5.C23H37BrO3.C6H8N2O2.2CH4/c1-5-35-26-16-29(4)18(15-24(26)32)7-8-19-20-9-10-22(28(20,3)13-11-21(19)29)25(33)17-31-14-12-23(30-31)27(34)36-6-2;1-4-27-21-12-23(3)14(11-19(21)25)5-6-15-16-7-8-18(20(26)13-24)22(16,2)10-9-17(15)23;1-2-10-6(9)5-3-4-7-8-5;;/h12,14,18-22,24,26,32H,5-11,13,15-17H2,1-4H3;14-19,21,25H,4-13H2,1-3H3;3-4H,2H2,1H3,(H,7,8);2*1H4/t18-,19-,20-,21-,22+,24-,26-,28-,29-;14-,15-,16-,17-,18+,19-,21-,22-,23-;;;/m00.../s1
InChIKeyVVODTQHFRHBROY-SQPCVEISSA-N
MW1114.36 g/mol
LogP11.51
Rot. Bonds13

About 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane

2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane (PubChem CID 161411766) has the molecular formula C60H97BrN4O10 and a molecular weight of 1114.36 g/mol. Its IUPAC name is 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane.

Molecular Properties

Compound Name2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane
PubChem CID161411766
Molecular FormulaC60H97BrN4O10
Molecular Weight1114.36 g/mol
Exact Mass1112.64
IUPAC Name2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane
SMILESC.C.CCOC(=O)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](OCC)C[C@]5(C)[C@H]4CC[C@]23C)n1.CCOC(=O)c1ccn[nH]1.CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C[C@@H]1O
InChIInChI=1S/C29H44N2O5.C23H37BrO3.C6H8N2O2.2CH4/c1-5-35-26-16-29(4)18(15-24(26)32)7-8-19-20-9-10-22(28(20,3)13-11-21(19)29)25(33)17-31-14-12-23(30-31)27(34)36-6-2;1-4-27-21-12-23(3)14(11-19(21)25)5-6-15-16-7-8-18(20(26)13-24)22(16,2)10-9-17(15)23;1-2-10-6(9)5-3-4-7-8-5;;/h12,14,18-22,24,26,32H,5-11,13,15-17H2,1-4H3;14-19,21,25H,4-13H2,1-3H3;3-4H,2H2,1H3,(H,7,8);2*1H4/t18-,19-,20-,21-,22+,24-,26-,28-,29-;14-,15-,16-,17-,18+,19-,21-,22-,23-;;;/m00.../s1
InChIKeyVVODTQHFRHBROY-SQPCVEISSA-N
XLogP11.51
TPSA192.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.36
LogP ≤ 511.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane?
The IUPAC name of 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane (CID 161411766) is 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane.
What is the SMILES notation for 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane?
The canonical SMILES for 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane is C.C.CCOC(=O)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](OCC)C[C@]5(C)[C@H]4CC[C@]23C)n1.CCOC(=O)c1ccn[nH]1.CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C[C@@H]1O.
What is the InChIKey of 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane?
The InChIKey is VVODTQHFRHBROY-SQPCVEISSA-N. The full InChI is InChI=1S/C29H44N2O5.C23H37BrO3.C6H8N2O2.2CH4/c1-5-35-26-16-29(4)18(15-24(26)32)7-8-19-20-9-10-22(28(20,3)13-11-21(19)29)25(33)17-31-14-12-23(30-31)27(34)36-6-2;1-4-27-21-12-23(3)14(11-19(21)25)5-6-15-16-7-8-18(20(26)13-24)22(16,2)10-9-17(15)23;1-2-10-6(9)5-3-4-7-8-5;;/h12,14,18-22,24,26,32H,5-11,13,15-17H2,1-4H3;14-19,21,25H,4-13H2,1-3H3;3-4H,2H2,1H3,(H,7,8);2*1H4/t18-,19-,20-,21-,22+,24-,26-,28-,29-;14-,15-,16-,17-,18+,19-,21-,22-,23-;;;/m00.../s1.
What are the key properties of 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane?
2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane has a molecular weight of 1114.36 g/mol, XLogP of 11.51, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]ethanone;ethyl 1-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-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]-2-oxoethyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;methane is sourced from PubChem (CID 161411766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).