(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C55H92N8O12 — CID 166635531

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCc2cn(CCCCCCO[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C55H92N8O12/c1-35(2)12-11-13-36(3)42-16-17-43-41-15-14-38-30-40(18-20-54(38,5)44(41)19-21-55(42,43)6)73-24-10-8-7-9-23-63-32-39(61-62-63)34-72-29-28-71-27-26-70-25-22-58-53(69)75-49(46(66)33-64)50-48(59-37(4)65)45(60-52(56)57)31-47(74-50)51(67)68/h14,31-32,35-36,40-46,48-50,64,66H,7-13,15-30,33-34H2,1-6H3,(H,58,69)(H,59,65)(H,67,68)(H4,56,57,60)/t36-,40+,41+,42-,43+,44+,45+,46-,48-,49-,50-,54+,55-/m1/s1
InChIKeyYPXPITUTUZGUDQ-OUGMVPBZSA-N
MW1057.38 g/mol
LogP5.78
Rot. Bonds31

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 166635531) has the molecular formula C55H92N8O12 and a molecular weight of 1057.38 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID166635531
Molecular FormulaC55H92N8O12
Molecular Weight1057.38 g/mol
Exact Mass1056.68
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCc2cn(CCCCCCO[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C55H92N8O12/c1-35(2)12-11-13-36(3)42-16-17-43-41-15-14-38-30-40(18-20-54(38,5)44(41)19-21-55(42,43)6)73-24-10-8-7-9-23-63-32-39(61-62-63)34-72-29-28-71-27-26-70-25-22-58-53(69)75-49(46(66)33-64)50-48(59-37(4)65)45(60-52(56)57)31-47(74-50)51(67)68/h14,31-32,35-36,40-46,48-50,64,66H,7-13,15-30,33-34H2,1-6H3,(H,58,69)(H,59,65)(H,67,68)(H4,56,57,60)/t36-,40+,41+,42-,43+,44+,45+,46-,48-,49-,50-,54+,55-/m1/s1
InChIKeyYPXPITUTUZGUDQ-OUGMVPBZSA-N
XLogP5.78
TPSA286.45 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001057.38
LogP ≤ 55.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 166635531) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCc2cn(CCCCCCO[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YPXPITUTUZGUDQ-OUGMVPBZSA-N. The full InChI is InChI=1S/C55H92N8O12/c1-35(2)12-11-13-36(3)42-16-17-43-41-15-14-38-30-40(18-20-54(38,5)44(41)19-21-55(42,43)6)73-24-10-8-7-9-23-63-32-39(61-62-63)34-72-29-28-71-27-26-70-25-22-58-53(69)75-49(46(66)33-64)50-48(59-37(4)65)45(60-52(56)57)31-47(74-50)51(67)68/h14,31-32,35-36,40-46,48-50,64,66H,7-13,15-30,33-34H2,1-6H3,(H,58,69)(H,59,65)(H,67,68)(H4,56,57,60)/t36-,40+,41+,42-,43+,44+,45+,46-,48-,49-,50-,54+,55-/m1/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1057.38 g/mol, XLogP of 5.78, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[[1-[6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 166635531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).