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

C61H104N8O15 — CID 162641042

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[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]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCCOCCOCCOCc2cn(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/C61H104N8O15/c1-41(2)12-11-13-42(3)48-16-17-49-47-15-14-44-36-46(18-20-60(44,5)50(47)19-21-61(48,49)6)82-24-10-8-7-9-23-69-38-45(67-68-69)40-81-35-34-80-33-32-79-31-30-78-29-28-77-27-26-76-25-22-64-59(75)84-55(52(72)39-70)56-54(65-43(4)71)51(66-58(62)63)37-53(83-56)57(73)74/h14,37-38,41-42,46-52,54-56,70,72H,7-13,15-36,39-40H2,1-6H3,(H,64,75)(H,65,71)(H,73,74)(H4,62,63,66)/t42-,46+,47+,48-,49+,50+,51+,52-,54-,55-,56-,60+,61-/m1/s1
InChIKeyHHSAMDIFEWHABO-CENFOOLCSA-N
MW1189.54 g/mol
LogP5.83
Rot. Bonds40

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[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]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-[[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]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 162641042) has the molecular formula C61H104N8O15 and a molecular weight of 1189.54 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[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]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-[[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]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID162641042
Molecular FormulaC61H104N8O15
Molecular Weight1189.54 g/mol
Exact Mass1188.76
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[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]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCCOCCOCCOCc2cn(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/C61H104N8O15/c1-41(2)12-11-13-42(3)48-16-17-49-47-15-14-44-36-46(18-20-60(44,5)50(47)19-21-61(48,49)6)82-24-10-8-7-9-23-69-38-45(67-68-69)40-81-35-34-80-33-32-79-31-30-78-29-28-77-27-26-76-25-22-64-59(75)84-55(52(72)39-70)56-54(65-43(4)71)51(66-58(62)63)37-53(83-56)57(73)74/h14,37-38,41-42,46-52,54-56,70,72H,7-13,15-36,39-40H2,1-6H3,(H,64,75)(H,65,71)(H,73,74)(H4,62,63,66)/t42-,46+,47+,48-,49+,50+,51+,52-,54-,55-,56-,60+,61-/m1/s1
InChIKeyHHSAMDIFEWHABO-CENFOOLCSA-N
XLogP5.83
TPSA314.14 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001189.54
LogP ≤ 55.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

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-[[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]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[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]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-[[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]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 162641042) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[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]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-[[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]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-[[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]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)NCCOCCOCCOCCOCCOCCOCc2cn(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-[[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]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is HHSAMDIFEWHABO-CENFOOLCSA-N. The full InChI is InChI=1S/C61H104N8O15/c1-41(2)12-11-13-42(3)48-16-17-49-47-15-14-44-36-46(18-20-60(44,5)50(47)19-21-61(48,49)6)82-24-10-8-7-9-23-69-38-45(67-68-69)40-81-35-34-80-33-32-79-31-30-78-29-28-77-27-26-76-25-22-64-59(75)84-55(52(72)39-70)56-54(65-43(4)71)51(66-58(62)63)37-53(83-56)57(73)74/h14,37-38,41-42,46-52,54-56,70,72H,7-13,15-36,39-40H2,1-6H3,(H,64,75)(H,65,71)(H,73,74)(H4,62,63,66)/t42-,46+,47+,48-,49+,50+,51+,52-,54-,55-,56-,60+,61-/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-[[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]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-[[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]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1189.54 g/mol, XLogP of 5.83, 40 rotatable bonds, 7 hydrogen bond donors, and 18 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-[[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]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 162641042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).