[(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

C120H172Br6O24 — CID 157085388

IUPAC[(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4=C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4=C[C@@H](O)CC[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@H]21
InChIInChI=1S/C20H31BrO4.3C20H29BrO4.2C20H27BrO4/c6*1-10(22)25-19-13-3-4-15-18(14(13)9-16(19)21)17(24)8-11-7-12(23)5-6-20(11,15)2/h11-19,23-24H,3-9H2,1-2H3;8,12-19,23-24H,3-7,9H2,1-2H3;7,12-19,23-24H,3-6,8-9H2,1-2H3;5-6,11-19,23-24H,3-4,7-9H2,1-2H3;5-6,8,12-19,23-24H,3-4,7,9H2,1-2H3;5-7,12-19,23-24H,3-4,8-9H2,1-2H3/t11?,12-,13-,14?,15?,16+,17?,18?,19+,20-;2*12-,13-,14?,15?,16+,17?,18?,19+,20-;11?,12-,13-,14?,15?,16+,17?,18?,19+,20-;2*12-,13-,14?,15?,16+,17?,18?,19+,20-/m000000/s1
InChIKeyAEAIYFOPAHFQNU-RZJYTSBASA-N
MW2478.10 g/mol
LogP18.66
Rot. Bonds6

About [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 157085388) has the molecular formula C120H172Br6O24 and a molecular weight of 2478.10 g/mol. Its IUPAC name is [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID157085388
Molecular FormulaC120H172Br6O24
Molecular Weight2478.10 g/mol
Exact Mass2470.73
IUPAC Name[(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4=C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4=C[C@@H](O)CC[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@H]21
InChIInChI=1S/C20H31BrO4.3C20H29BrO4.2C20H27BrO4/c6*1-10(22)25-19-13-3-4-15-18(14(13)9-16(19)21)17(24)8-11-7-12(23)5-6-20(11,15)2/h11-19,23-24H,3-9H2,1-2H3;8,12-19,23-24H,3-7,9H2,1-2H3;7,12-19,23-24H,3-6,8-9H2,1-2H3;5-6,11-19,23-24H,3-4,7-9H2,1-2H3;5-6,8,12-19,23-24H,3-4,7,9H2,1-2H3;5-7,12-19,23-24H,3-4,8-9H2,1-2H3/t11?,12-,13-,14?,15?,16+,17?,18?,19+,20-;2*12-,13-,14?,15?,16+,17?,18?,19+,20-;11?,12-,13-,14?,15?,16+,17?,18?,19+,20-;2*12-,13-,14?,15?,16+,17?,18?,19+,20-/m000000/s1
InChIKeyAEAIYFOPAHFQNU-RZJYTSBASA-N
XLogP18.66
TPSA400.56 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002478.10
LogP ≤ 518.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 157085390
[(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane
CID 162245663
(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 69002908
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
[(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 158333234
[(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate
CID 58422901
(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 91367947
(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 67024835
[(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane
CID 158003781
(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 67055687
2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 88634399
(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055785

Frequently Asked Questions

What is the IUPAC name of [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 157085388) is [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4=C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4=C[C@@H](O)CC[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21.CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@H]21.
What is the InChIKey of [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is AEAIYFOPAHFQNU-RZJYTSBASA-N. The full InChI is InChI=1S/C20H31BrO4.3C20H29BrO4.2C20H27BrO4/c6*1-10(22)25-19-13-3-4-15-18(14(13)9-16(19)21)17(24)8-11-7-12(23)5-6-20(11,15)2/h11-19,23-24H,3-9H2,1-2H3;8,12-19,23-24H,3-7,9H2,1-2H3;7,12-19,23-24H,3-6,8-9H2,1-2H3;5-6,11-19,23-24H,3-4,7-9H2,1-2H3;5-6,8,12-19,23-24H,3-4,7,9H2,1-2H3;5-7,12-19,23-24H,3-4,8-9H2,1-2H3/t11?,12-,13-,14?,15?,16+,17?,18?,19+,20-;2*12-,13-,14?,15?,16+,17?,18?,19+,20-;11?,12-,13-,14?,15?,16+,17?,18?,19+,20-;2*12-,13-,14?,15?,16+,17?,18?,19+,20-/m000000/s1.
What are the key properties of [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 2478.10 g/mol, XLogP of 18.66, 6 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,6,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate;[(3R,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 157085388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).