[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen

C128H199NO22 — CID 167590588

IUPAC[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC)OC(=O)CC(C)CC(C)CC(=O)Oc1c(OC)cc(COC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1OC.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C79H68O14.C28H37NO6.C21H34O2.30H2/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-72(81)88-57-65(58-89-73(82)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)91-74(83)51-59(3)50-60(4)52-75(84)93-76-70(86-8)53-62(54-71(76)87-9)56-90-77(85)92-64-46-48-78(6)63(55-64)42-43-66-68-45-44-67(61(5)80)79(68,7)49-47-69(66)78;1-17(30)23-10-11-24-22-9-4-18-16-21(12-14-27(18,2)25(22)13-15-28(23,24)3)35-26(31)34-20-7-5-19(6-8-20)29(32)33;1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h53-54,59-60,63-69H,42-52,55-58H2,1-9H3;5-8,18,21-25H,4,9-16H2,1-3H3;14-19,23H,4-12H2,1-3H3;30*1H/t59?,60?,63-,64+,66-,67+,68-,69-,78-,79+;18-,21+,22-,23+,24-,25-,27-,28+;14-,15+,16-,17+,18-,19-,20-,21+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m000............................../s1
InChIKeyIJONMSCDOUMDET-RTAWFBHESA-N
MW2103.98 g/mol
LogP27.12
Rot. Bonds23

About [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen (PubChem CID 167590588) has the molecular formula C128H199NO22 and a molecular weight of 2103.98 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen.

Molecular Properties

Compound Name[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen
PubChem CID167590588
Molecular FormulaC128H199NO22
Molecular Weight2103.98 g/mol
Exact Mass2102.45
IUPAC Name[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC)OC(=O)CC(C)CC(C)CC(=O)Oc1c(OC)cc(COC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1OC.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C79H68O14.C28H37NO6.C21H34O2.30H2/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-72(81)88-57-65(58-89-73(82)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)91-74(83)51-59(3)50-60(4)52-75(84)93-76-70(86-8)53-62(54-71(76)87-9)56-90-77(85)92-64-46-48-78(6)63(55-64)42-43-66-68-45-44-67(61(5)80)79(68,7)49-47-69(66)78;1-17(30)23-10-11-24-22-9-4-18-16-21(12-14-27(18,2)25(22)13-15-28(23,24)3)35-26(31)34-20-7-5-19(6-8-20)29(32)33;1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h53-54,59-60,63-69H,42-52,55-58H2,1-9H3;5-8,18,21-25H,4,9-16H2,1-3H3;14-19,23H,4-12H2,1-3H3;30*1H/t59?,60?,63-,64+,66-,67+,68-,69-,78-,79+;18-,21+,22-,23+,24-,25-,27-,28+;14-,15+,16-,17+,18-,19-,20-,21+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m000............................../s1
InChIKeyIJONMSCDOUMDET-RTAWFBHESA-N
XLogP27.12
TPSA309.30 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002103.98
LogP ≤ 527.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen with MolForge

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Related Compounds

1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate
CID 166498534
1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate
CID 162463092
1-O-[4-[[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate
CID 166693947
[(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-dinitrobenzoate;1-[(3S,5S,10S,13S,17S)-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
CID 161393868
1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate
CID 166704124
1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate
CID 157342769
(4-nitrophenyl)methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 155562286
1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate
CID 159712184
10-O-[(3S,8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate
CID 167210141
1-[(3R,5S,8R,9S,10S,13S,17S)-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;molecular hydrogen
CID 145065305
1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate
CID 158185619
4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate
CID 118404367

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen?
The IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen (CID 167590588) is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen.
What is the SMILES notation for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen?
The canonical SMILES for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen is CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC)OC(=O)CC(C)CC(C)CC(=O)Oc1c(OC)cc(COC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1OC.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen?
The InChIKey is IJONMSCDOUMDET-RTAWFBHESA-N. The full InChI is InChI=1S/C79H68O14.C28H37NO6.C21H34O2.30H2/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-72(81)88-57-65(58-89-73(82)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)91-74(83)51-59(3)50-60(4)52-75(84)93-76-70(86-8)53-62(54-71(76)87-9)56-90-77(85)92-64-46-48-78(6)63(55-64)42-43-66-68-45-44-67(61(5)80)79(68,7)49-47-69(66)78;1-17(30)23-10-11-24-22-9-4-18-16-21(12-14-27(18,2)25(22)13-15-28(23,24)3)35-26(31)34-20-7-5-19(6-8-20)29(32)33;1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h53-54,59-60,63-69H,42-52,55-58H2,1-9H3;5-8,18,21-25H,4,9-16H2,1-3H3;14-19,23H,4-12H2,1-3H3;30*1H/t59?,60?,63-,64+,66-,67+,68-,69-,78-,79+;18-,21+,22-,23+,24-,25-,27-,28+;14-,15+,16-,17+,18-,19-,20-,21+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m000............................../s1.
What are the key properties of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen?
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen has a molecular weight of 2103.98 g/mol, XLogP of 27.12, 23 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nitrophenyl) carbonate;1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-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;molecular hydrogen is sourced from PubChem (CID 167590588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).