deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide

C135H231IN4O19S2Si3 — CID 158234415

IUPACdeuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1.CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc(OC(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)CO)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)COC(=O)n4ccnc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.[2H]CI
InChIInChI=1S/C34H53NO8S.C33H56N2O3Si.C29H52O3Si.C29H54O2Si.C9H13NO3S.CH3I/c1-7-24-27-16-21(36)14-15-33(27,5)28-17-29(37)34(6)25(12-13-26(34)30(28)31(24)38)20(4)18-42-32(39)35-44(40,41)23-10-8-22(9-11-23)43-19(2)3;1-10-24-27-17-21(2)13-14-32(27,5)28-18-23(4)33(6)25(22(3)19-37-31(36)35-16-15-34-20-35)11-12-26(33)29(28)30(24)38-39(7,8)9;1-10-20-23-15-17(2)13-14-28(23,5)24-16-18(3)29(6)21(19(4)27(30)31)11-12-22(29)25(24)26(20)32-33(7,8)9;1-10-21-24-15-18(2)13-14-28(24,5)25-16-20(4)29(6)22(19(3)17-30)11-12-23(29)26(25)27(21)31-32(7,8)9;1-7(2)13-8-3-5-9(6-4-8)14(10,11)12;1-2/h8-11,19-21,24-31,36-38H,7,12-18H2,1-6H3,(H,35,39);15-16,20-30H,10-14,17-19H2,1-9H3;17-26H,10-16H2,1-9H3,(H,30,31);18-27,30H,10-17H2,1-9H3;3-7H,1-2H3,(H2,10,11,12);1H3/t20-,21-,24-,25-,26+,27+,28+,29+,30+,31-,33+,34-;21-,22-,23+,24-,25-,26+,27+,28+,29+,30-,32+,33-;17-,18+,19+,20-,21-,22+,23+,24+,25+,26-,28+,29-;18-,19-,20+,21-,22-,23+,24+,25+,26+,27-,28+,29-;;/m1111../s1/i;;;;;1D
InChIKeyGEUAPFYPZLQKSY-ZDRLXIJOSA-N
MW2490.64 g/mol
LogP31.14
Rot. Bonds27

About deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide

deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide (PubChem CID 158234415) has the molecular formula C135H231IN4O19S2Si3 and a molecular weight of 2490.64 g/mol. Its IUPAC name is deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Namedeuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide
PubChem CID158234415
Molecular FormulaC135H231IN4O19S2Si3
Molecular Weight2490.64 g/mol
Exact Mass2488.51
IUPAC Namedeuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1.CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc(OC(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)CO)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)COC(=O)n4ccnc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.[2H]CI
InChIInChI=1S/C34H53NO8S.C33H56N2O3Si.C29H52O3Si.C29H54O2Si.C9H13NO3S.CH3I/c1-7-24-27-16-21(36)14-15-33(27,5)28-17-29(37)34(6)25(12-13-26(34)30(28)31(24)38)20(4)18-42-32(39)35-44(40,41)23-10-8-22(9-11-23)43-19(2)3;1-10-24-27-17-21(2)13-14-32(27,5)28-18-23(4)33(6)25(22(3)19-37-31(36)35-16-15-34-20-35)11-12-26(33)29(28)30(24)38-39(7,8)9;1-10-20-23-15-17(2)13-14-28(23,5)24-16-18(3)29(6)21(19(4)27(30)31)11-12-22(29)25(24)26(20)32-33(7,8)9;1-10-21-24-15-18(2)13-14-28(24,5)25-16-20(4)29(6)22(19(3)17-30)11-12-23(29)26(25)27(21)31-32(7,8)9;1-7(2)13-8-3-5-9(6-4-8)14(10,11)12;1-2/h8-11,19-21,24-31,36-38H,7,12-18H2,1-6H3,(H,35,39);15-16,20-30H,10-14,17-19H2,1-9H3;17-26H,10-16H2,1-9H3,(H,30,31);18-27,30H,10-17H2,1-9H3;3-7H,1-2H3,(H2,10,11,12);1H3/t20-,21-,24-,25-,26+,27+,28+,29+,30+,31-,33+,34-;21-,22-,23+,24-,25-,26+,27+,28+,29+,30-,32+,33-;17-,18+,19+,20-,21-,22+,23+,24+,25+,26-,28+,29-;18-,19-,20+,21-,22-,23+,24+,25+,26+,27-,28+,29-;;/m1111../s1/i;;;;;1D
InChIKeyGEUAPFYPZLQKSY-ZDRLXIJOSA-N
XLogP31.14
TPSA341.12 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002490.64
LogP ≤ 531.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide with MolForge

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Related Compounds

[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-[(2R)-butan-2-yl]oxyphenyl]sulfonylcarbamate
CID 140899597
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-cyclohexylphenyl)sulfonylcarbamate
CID 122592823
[(2S)-2-[(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[(5-propan-2-yloxy-2-pyridinyl)sulfonyl]carbamate
CID 140899648
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-tert-butylphenyl)sulfonylcarbamate
CID 146221256
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]sulfonylcarbamate
CID 122592835
[(2S)-2-[(3R,6R,7R,8S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate
CID 145165130
[(2S)-2-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-[[5-(1-methylcyclobutyl)oxy-2-pyridinyl]sulfonyl]carbamate
CID 140899705
[(3R)-3-[(3R,6R,7R,8R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(4-fluorophenyl)sulfonylcarbamate
CID 122596489
(2S,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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-fluoropentanoic acid
CID 139318060
(2S,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-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-(fluoromethyl)pentanoic acid
CID 159821545
(2R)-2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid
CID 172517689
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(1-methylpyrazol-4-yl)sulfonylcarbamate
CID 122592912

Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide (CID 158234415) is deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(N)(=O)=O)cc1.CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc(OC(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)CO)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)COC(=O)n4ccnc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.[2H]CI.
What is the InChIKey of deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide?
The InChIKey is GEUAPFYPZLQKSY-ZDRLXIJOSA-N. The full InChI is InChI=1S/C34H53NO8S.C33H56N2O3Si.C29H52O3Si.C29H54O2Si.C9H13NO3S.CH3I/c1-7-24-27-16-21(36)14-15-33(27,5)28-17-29(37)34(6)25(12-13-26(34)30(28)31(24)38)20(4)18-42-32(39)35-44(40,41)23-10-8-22(9-11-23)43-19(2)3;1-10-24-27-17-21(2)13-14-32(27,5)28-18-23(4)33(6)25(22(3)19-37-31(36)35-16-15-34-20-35)11-12-26(33)29(28)30(24)38-39(7,8)9;1-10-20-23-15-17(2)13-14-28(23,5)24-16-18(3)29(6)21(19(4)27(30)31)11-12-22(29)25(24)26(20)32-33(7,8)9;1-10-21-24-15-18(2)13-14-28(24,5)25-16-20(4)29(6)22(19(3)17-30)11-12-23(29)26(25)27(21)31-32(7,8)9;1-7(2)13-8-3-5-9(6-4-8)14(10,11)12;1-2/h8-11,19-21,24-31,36-38H,7,12-18H2,1-6H3,(H,35,39);15-16,20-30H,10-14,17-19H2,1-9H3;17-26H,10-16H2,1-9H3,(H,30,31);18-27,30H,10-17H2,1-9H3;3-7H,1-2H3,(H2,10,11,12);1H3/t20-,21-,24-,25-,26+,27+,28+,29+,30+,31-,33+,34-;21-,22-,23+,24-,25-,26+,27+,28+,29+,30-,32+,33-;17-,18+,19+,20-,21-,22+,23+,24+,25+,26-,28+,29-;18-,19-,20+,21-,22-,23+,24+,25+,26+,27-,28+,29-;;/m1111../s1/i;;;;;1D.
What are the key properties of deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide?
deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide has a molecular weight of 2490.64 g/mol, XLogP of 31.14, 27 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(iodo)methane;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13S,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] imidazole-1-carboxylate;[(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] N-(4-propan-2-yloxyphenyl)sulfonylcarbamate;4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 158234415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).