(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C73H128N8O21 — CID 166627300

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(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/C73H128N8O21/c1-53(2)12-11-13-54(3)60-16-17-61-59-15-14-56-48-58(18-20-72(56,5)62(59)19-21-73(60,61)6)100-24-10-8-7-9-23-81-50-57(79-80-81)52-99-47-46-98-45-44-97-43-42-96-41-40-95-39-38-94-37-36-93-35-34-92-33-32-91-31-30-90-29-28-89-27-26-88-25-22-76-71(87)102-67(64(84)51-82)68-66(77-55(4)83)63(78-70(74)75)49-65(101-68)69(85)86/h14,49-50,53-54,58-64,66-68,82,84H,7-13,15-48,51-52H2,1-6H3,(H,76,87)(H,77,83)(H,85,86)(H4,74,75,78)/t54-,58+,59+,60-,61+,62+,63+,64-,66-,67-,68-,72+,73-/m1/s1
InChIKeyLHFRWNQHTRLKSN-LICPSVIVSA-N
MW1453.86 g/mol
LogP5.93
Rot. Bonds58

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 166627300) has the molecular formula C73H128N8O21 and a molecular weight of 1453.86 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID166627300
Molecular FormulaC73H128N8O21
Molecular Weight1453.86 g/mol
Exact Mass1452.92
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(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/C73H128N8O21/c1-53(2)12-11-13-54(3)60-16-17-61-59-15-14-56-48-58(18-20-72(56,5)62(59)19-21-73(60,61)6)100-24-10-8-7-9-23-81-50-57(79-80-81)52-99-47-46-98-45-44-97-43-42-96-41-40-95-39-38-94-37-36-93-35-34-92-33-32-91-31-30-90-29-28-89-27-26-88-25-22-76-71(87)102-67(64(84)51-82)68-66(77-55(4)83)63(78-70(74)75)49-65(101-68)69(85)86/h14,49-50,53-54,58-64,66-68,82,84H,7-13,15-48,51-52H2,1-6H3,(H,76,87)(H,77,83)(H,85,86)(H4,74,75,78)/t54-,58+,59+,60-,61+,62+,63+,64-,66-,67-,68-,72+,73-/m1/s1
InChIKeyLHFRWNQHTRLKSN-LICPSVIVSA-N
XLogP5.93
TPSA369.52 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds58
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001453.86
LogP ≤ 55.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

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-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 166627300) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(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-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is LHFRWNQHTRLKSN-LICPSVIVSA-N. The full InChI is InChI=1S/C73H128N8O21/c1-53(2)12-11-13-54(3)60-16-17-61-59-15-14-56-48-58(18-20-72(56,5)62(59)19-21-73(60,61)6)100-24-10-8-7-9-23-81-50-57(79-80-81)52-99-47-46-98-45-44-97-43-42-96-41-40-95-39-38-94-37-36-93-35-34-92-33-32-91-31-30-90-29-28-89-27-26-88-25-22-76-71(87)102-67(64(84)51-82)68-66(77-55(4)83)63(78-70(74)75)49-65(101-68)69(85)86/h14,49-50,53-54,58-64,66-68,82,84H,7-13,15-48,51-52H2,1-6H3,(H,76,87)(H,77,83)(H,85,86)(H4,74,75,78)/t54-,58+,59+,60-,61+,62+,63+,64-,66-,67-,68-,72+,73-/m1/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1453.86 g/mol, XLogP of 5.93, 58 rotatable bonds, 7 hydrogen bond donors, and 24 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-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 166627300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).