(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide

C101H170N2O46 — CID 102414295

IUPAC(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide
SMILESC[C@H](CCC(=O)N(C)CCCN(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)[C@H](O)[C@H]3O)[C@]12C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@]12C
InChIInChI=1S/C101H170N2O46/c1-40(48-16-18-50-46-14-12-42-28-44(134-90-82(130)74(122)86(58(36-108)140-90)146-94-78(126)70(118)66(114)54(32-104)136-94)22-24-98(42,3)52(46)30-62(100(48,50)5)144-92-84(132)76(124)88(60(38-110)142-92)148-96-80(128)72(120)68(116)56(34-106)138-96)10-20-64(112)102(7)26-9-27-103(8)65(113)21-11-41(2)49-17-19-51-47-15-13-43-29-45(135-91-83(131)75(123)87(59(37-109)141-91)147-95-79(127)71(119)67(115)55(33-105)137-95)23-25-99(43,4)53(47)31-63(101(49,51)6)145-93-85(133)77(125)89(61(39-111)143-93)149-97-81(129)73(121)69(117)57(35-107)139-97/h40-63,66-97,104-111,114-133H,9-39H2,1-8H3/t40-,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62+,63?,66-,67-,68-,69-,70+,71+,72?,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96+,97+,98+,99+,100-,101-/m1/s1
InChIKeyFIMTXQBKVGVCDG-AUWFWADFSA-N
MW2148.44 g/mol
LogP-8.30
Rot. Bonds36

About (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide (PubChem CID 102414295) has the molecular formula C101H170N2O46 and a molecular weight of 2148.44 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide
PubChem CID102414295
Molecular FormulaC101H170N2O46
Molecular Weight2148.44 g/mol
Exact Mass2147.10
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide
SMILESC[C@H](CCC(=O)N(C)CCCN(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)[C@H](O)[C@H]3O)[C@]12C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@]12C
InChIInChI=1S/C101H170N2O46/c1-40(48-16-18-50-46-14-12-42-28-44(134-90-82(130)74(122)86(58(36-108)140-90)146-94-78(126)70(118)66(114)54(32-104)136-94)22-24-98(42,3)52(46)30-62(100(48,50)5)144-92-84(132)76(124)88(60(38-110)142-92)148-96-80(128)72(120)68(116)56(34-106)138-96)10-20-64(112)102(7)26-9-27-103(8)65(113)21-11-41(2)49-17-19-51-47-15-13-43-29-45(135-91-83(131)75(123)87(59(37-109)141-91)147-95-79(127)71(119)67(115)55(33-105)137-95)23-25-99(43,4)53(47)31-63(101(49,51)6)145-93-85(133)77(125)89(61(39-111)143-93)149-97-81(129)73(121)69(117)57(35-107)139-97/h40-63,66-97,104-111,114-133H,9-39H2,1-8H3/t40-,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62+,63?,66-,67-,68-,69-,70+,71+,72?,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96+,97+,98+,99+,100-,101-/m1/s1
InChIKeyFIMTXQBKVGVCDG-AUWFWADFSA-N
XLogP-8.30
TPSA754.74 Ų
H-Bond Donors28
H-Bond Acceptors46
Rotatable Bonds36
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002148.44
LogP ≤ 5-8.30
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1046

Analyze (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57413291
2-[6-[6-[6-[[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]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76528047
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10197211
(2S,5S)-2-[(3S,6R)-6-[(3S,6R)-6-[(3S,6R)-6-[[(3S,10S,13R)-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]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-nitrosooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163467381
(2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101204159
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172870326
(2R,3R,4S,5R,6R)-2-[[(3S,5S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10289787
(2R,3R,4S,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129354319
(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 11389333
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 102308319
(4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10415268
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 169446718

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide?
The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide (CID 102414295) is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide.
What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide?
The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide is C[C@H](CCC(=O)N(C)CCCN(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)[C@H](O)[C@H]3O)[C@]12C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide?
The InChIKey is FIMTXQBKVGVCDG-AUWFWADFSA-N. The full InChI is InChI=1S/C101H170N2O46/c1-40(48-16-18-50-46-14-12-42-28-44(134-90-82(130)74(122)86(58(36-108)140-90)146-94-78(126)70(118)66(114)54(32-104)136-94)22-24-98(42,3)52(46)30-62(100(48,50)5)144-92-84(132)76(124)88(60(38-110)142-92)148-96-80(128)72(120)68(116)56(34-106)138-96)10-20-64(112)102(7)26-9-27-103(8)65(113)21-11-41(2)49-17-19-51-47-15-13-43-29-45(135-91-83(131)75(123)87(59(37-109)141-91)147-95-79(127)71(119)67(115)55(33-105)137-95)23-25-99(43,4)53(47)31-63(101(49,51)6)145-93-85(133)77(125)89(61(39-111)143-93)149-97-81(129)73(121)69(117)57(35-107)139-97/h40-63,66-97,104-111,114-133H,9-39H2,1-8H3/t40-,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62+,63?,66-,67-,68-,69-,70+,71+,72?,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96+,97+,98+,99+,100-,101-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide?
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide has a molecular weight of 2148.44 g/mol, XLogP of -8.30, 36 rotatable bonds, 28 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-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]-methylamino]propyl]-N-methylpentanamide is sourced from PubChem (CID 102414295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).