About sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide
sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide (PubChem CID 162122224) has the molecular formula C134H210ClN6NaO14S3
and a molecular weight of 2283.83 g/mol. Its IUPAC name is sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide.
Frequently Asked Questions
What is the IUPAC name of sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide?
The IUPAC name of sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide (CID 162122224) is sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide.
What is the SMILES notation for sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide?
The canonical SMILES for sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide is CC(=O)C1CC=C(C2=CC[C@]3(C)[C@H]4CC[C@@H]5C6=C(C(C)C)C(=O)C[C@]6(N)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)CC1.CC(=O)C1CC=C(C2=CC[C@]3(C)[C@H]4CC[C@@H]5C6=C(C(C)C)C(=O)C[C@]6(NCCN6CCC(S(C)(=O)=O)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)CC1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NCCN2CCC(S(C)(=O)=O)CC2)CC1=O.CS(=O)(=O)C1CCN(CCCl)CC1.[Na+].[OH-].
What is the InChIKey of sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide?
The InChIKey is ZHOJJBCKLVJURI-BGMSDYALSA-M. The full InChI is InChI=1S/C45H70N2O4S.C44H68N2O5S.C37H55NO2.C8H16ClNO2S.Na.H2O/c1-29(2)39-36(49)28-45(46-24-27-47-25-18-33(19-26-47)52(9,50)51)23-22-43(7)35(40(39)45)14-15-38-42(6)20-16-34(32-12-10-31(11-13-32)30(3)48)41(4,5)37(42)17-21-44(38,43)8;1-28(2)37-34(47)27-44(45-23-26-46-24-17-31(18-25-46)52(8,50)51)22-21-42(6)33(38(37)44)13-14-36-41(5)19-15-32(29-9-11-30(12-10-29)39(48)49)40(3,4)35(41)16-20-43(36,42)7;1-22(2)31-28(40)21-37(38)20-19-35(7)27(32(31)37)13-14-30-34(6)17-15-26(25-11-9-24(10-12-25)23(3)39)33(4,5)29(34)16-18-36(30,35)8;1-13(11,12)8-2-5-10(6-3-8)7-4-9;;/h12,16,29,31,33,35,37-38,46H,10-11,13-15,17-28H2,1-9H3;9,15,28,30-31,33,35-36,45H,10-14,16-27H2,1-8H3,(H,48,49);11,15,22,24,27,29-30H,9-10,12-14,16-21,38H2,1-8H3;8H,2-7H2,1H3;;1H2/q;;;;+1;/p-1/t31?,35-,37+,38-,42+,43-,44-,45-;30?,33-,35+,36-,41+,42-,43-,44-;24?,27-,29+,30-,34+,35-,36-,37-;;;/m111.../s1.
What are the key properties of sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide?
sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide has a molecular weight of 2283.83 g/mol, XLogP of 22.93, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-9-(4-acetylcyclohexen-1-yl)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-2-one;1-(2-chloroethyl)-4-methylsulfonylpiperidine;hydroxide is sourced from PubChem (CID 162122224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).