CID 159845235

C17H35B144N4O7 — CID 159845235

IUPAC—
SMILESCC(C)CNC1CC(N)[C@@H](O[C@H]2OC(C(C)O)[C@@H](O)C(O)[C@@H]2N)C(O)[C@@H]1O.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(/N=B/B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C17H35N3O7.B144N/c1-6(2)5-20-9-4-8(18)16(13(24)11(9)22)27-17-10(19)12(23)14(25)15(26-17)7(3)21;1-73-110(72)129(109(70)71)140(128(107(66)67)108(68)69)143(141(136(120(91(34)35)92(36)37)121(93(38)39)94(40)41)137(122(95(42)43)96(44)45)123(97(46)47)98(48)49)144(142(138(124(99(50)51)100(52)53)125(101(54)55)102(56)57)139(126(103(58)59)104(60)61)127(105(62)63)106(64)65)145-74-111(130(132(112(75(2)3)76(4)5)113(77(6)7)78(8)9)133(114(79(10)11)80(12)13)115(81(14)15)82(16)17)131(134(116(83(18)19)84(20)21)117(85(22)23)86(24)25)135(118(87(26)27)88(28)29)119(89(30)31)90(32)33/h6-17,20-25H,4-5,18-19H2,1-3H3;/t7?,8?,9?,10-,11+,12?,13?,14-,15?,16+,17+;/m0./s1
InChIKeyNEIMKKPMDQDEMZ-JTEUNFPISA-N
MW1964.42 g/mol
LogP-58.06
Rot. Bonds77

About CID 159845235

CID 159845235 (PubChem CID 159845235) has the molecular formula C17H35B144N4O7 and a molecular weight of 1964.42 g/mol.

Molecular Properties

Compound NameCID 159845235
PubChem CID159845235
Molecular FormulaC17H35B144N4O7
Molecular Weight1964.42 g/mol
Exact Mass1992.59
IUPAC Name—
SMILESCC(C)CNC1CC(N)[C@@H](O[C@H]2OC(C(C)O)[C@@H](O)C(O)[C@@H]2N)C(O)[C@@H]1O.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(/N=B/B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C17H35N3O7.B144N/c1-6(2)5-20-9-4-8(18)16(13(24)11(9)22)27-17-10(19)12(23)14(25)15(26-17)7(3)21;1-73-110(72)129(109(70)71)140(128(107(66)67)108(68)69)143(141(136(120(91(34)35)92(36)37)121(93(38)39)94(40)41)137(122(95(42)43)96(44)45)123(97(46)47)98(48)49)144(142(138(124(99(50)51)100(52)53)125(101(54)55)102(56)57)139(126(103(58)59)104(60)61)127(105(62)63)106(64)65)145-74-111(130(132(112(75(2)3)76(4)5)113(77(6)7)78(8)9)133(114(79(10)11)80(12)13)115(81(14)15)82(16)17)131(134(116(83(18)19)84(20)21)117(85(22)23)86(24)25)135(118(87(26)27)88(28)29)119(89(30)31)90(32)33/h6-17,20-25H,4-5,18-19H2,1-3H3;/t7?,8?,9?,10-,11+,12?,13?,14-,15?,16+,17+;/m0./s1
InChIKeyNEIMKKPMDQDEMZ-JTEUNFPISA-N
XLogP-58.06
TPSA196.04 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds77
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.42
LogP ≤ 5-58.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Related Compounds

5-amino-6-[(2R)-6-amino-2,3-dihydroxy-4-(2-methylpropylamino)cyclohexyl]oxy-2-(1-hydroxyethyl)oxane-3,4-diol
CID 166766937
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
CID 135176461
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol
CID 137417284
(3S,5S,6S)-5-amino-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
CID 159149334
(2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 129316149
5-amino-6-[6-amino-4-(ethylamino)-2,3-dihydroxycyclohexyl]oxy-2-(methylaminomethyl)oxane-3,4-diol
CID 70795905
(3S,5S,6S)-5-amino-6-[(1R,2R,3R)-6-amino-2,3-dihydroxy-4-(propylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 174000519
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 50990066
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 2733531
2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine
CID 126675042
(2R,3S,4R,5R,6S)-5-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol;sulfuric acid
CID 127044423
(2R,5R)-2-[(1S,4S)-4,6-diamino-3-[(2S,5S)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 44658668

Frequently Asked Questions

What is the IUPAC name of CID 159845235?
The IUPAC name of CID 159845235 (CID 159845235) is not available.
What is the SMILES notation for CID 159845235?
The canonical SMILES for CID 159845235 is CC(C)CNC1CC(N)[C@@H](O[C@H]2OC(C(C)O)[C@@H](O)C(O)[C@@H]2N)C(O)[C@@H]1O.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(/N=B/B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159845235?
The InChIKey is NEIMKKPMDQDEMZ-JTEUNFPISA-N. The full InChI is InChI=1S/C17H35N3O7.B144N/c1-6(2)5-20-9-4-8(18)16(13(24)11(9)22)27-17-10(19)12(23)14(25)15(26-17)7(3)21;1-73-110(72)129(109(70)71)140(128(107(66)67)108(68)69)143(141(136(120(91(34)35)92(36)37)121(93(38)39)94(40)41)137(122(95(42)43)96(44)45)123(97(46)47)98(48)49)144(142(138(124(99(50)51)100(52)53)125(101(54)55)102(56)57)139(126(103(58)59)104(60)61)127(105(62)63)106(64)65)145-74-111(130(132(112(75(2)3)76(4)5)113(77(6)7)78(8)9)133(114(79(10)11)80(12)13)115(81(14)15)82(16)17)131(134(116(83(18)19)84(20)21)117(85(22)23)86(24)25)135(118(87(26)27)88(28)29)119(89(30)31)90(32)33/h6-17,20-25H,4-5,18-19H2,1-3H3;/t7?,8?,9?,10-,11+,12?,13?,14-,15?,16+,17+;/m0./s1.
What are the key properties of CID 159845235?
CID 159845235 has a molecular weight of 1964.42 g/mol, XLogP of -58.06, 77 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159845235 is sourced from PubChem (CID 159845235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).