(2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid

C57H61N3O7 — CID 162855138

IUPAC(2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid
SMILESC/C(C(=O)O)=C1/CC[C@]2(N=C(N)N)C=C[C@]34[C@H](C)[C@@H]2[C@@]1(O)C1=CCC2=C1[C@H]3[C@@]1(O)C(=C[C@]3(O)C5=C6C(=O)C[C@@]4(C)[C@]51CCC#CC[C@]1(C)C(=O)CC[C@@]6(C)[C@@H]1[C@H]3C1=Cc3ccccc3CC1)C2
InChIInChI=1S/C57H61N3O7/c1-29(47(63)64)36-17-22-52(60-48(58)59)23-24-53-30(2)43(52)56(36,66)37-16-15-33-26-35-27-54(65)41(34-14-13-31-11-7-8-12-32(31)25-34)45-49(3)19-9-6-10-20-55(57(35,67)44(53)40(33)37)46(54)42(38(61)28-51(53,55)5)50(45,4)21-18-39(49)62/h7-8,11-12,16,23-25,27,30,41,43-45,65-67H,10,13-15,17-22,26,28H2,1-5H3,(H,63,64)(H4,58,59,60)/b36-29+/t30-,41-,43+,44-,45-,49-,50-,51-,52+,53+,54-,55+,56+,57+/m1/s1
InChIKeyVDNOLNRIQMVOCY-YPGVXBNBSA-N
MW900.13 g/mol
LogP6.91
Rot. Bonds3

About (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid

(2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid (PubChem CID 162855138) has the molecular formula C57H61N3O7 and a molecular weight of 900.13 g/mol. Its IUPAC name is (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid
PubChem CID162855138
Molecular FormulaC57H61N3O7
Molecular Weight900.13 g/mol
Exact Mass899.45
IUPAC Name(2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid
SMILESC/C(C(=O)O)=C1/CC[C@]2(N=C(N)N)C=C[C@]34[C@H](C)[C@@H]2[C@@]1(O)C1=CCC2=C1[C@H]3[C@@]1(O)C(=C[C@]3(O)C5=C6C(=O)C[C@@]4(C)[C@]51CCC#CC[C@]1(C)C(=O)CC[C@@]6(C)[C@@H]1[C@H]3C1=Cc3ccccc3CC1)C2
InChIInChI=1S/C57H61N3O7/c1-29(47(63)64)36-17-22-52(60-48(58)59)23-24-53-30(2)43(52)56(36,66)37-16-15-33-26-35-27-54(65)41(34-14-13-31-11-7-8-12-32(31)25-34)45-49(3)19-9-6-10-20-55(57(35,67)44(53)40(33)37)46(54)42(38(61)28-51(53,55)5)50(45,4)21-18-39(49)62/h7-8,11-12,16,23-25,27,30,41,43-45,65-67H,10,13-15,17-22,26,28H2,1-5H3,(H,63,64)(H4,58,59,60)/b36-29+/t30-,41-,43+,44-,45-,49-,50-,51-,52+,53+,54-,55+,56+,57+/m1/s1
InChIKeyVDNOLNRIQMVOCY-YPGVXBNBSA-N
XLogP6.91
TPSA196.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.13
LogP ≤ 56.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid?
The IUPAC name of (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid (CID 162855138) is (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid.
What is the SMILES notation for (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid?
The canonical SMILES for (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid is C/C(C(=O)O)=C1/CC[C@]2(N=C(N)N)C=C[C@]34[C@H](C)[C@@H]2[C@@]1(O)C1=CCC2=C1[C@H]3[C@@]1(O)C(=C[C@]3(O)C5=C6C(=O)C[C@@]4(C)[C@]51CCC#CC[C@]1(C)C(=O)CC[C@@]6(C)[C@@H]1[C@H]3C1=Cc3ccccc3CC1)C2.
What is the InChIKey of (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid?
The InChIKey is VDNOLNRIQMVOCY-YPGVXBNBSA-N. The full InChI is InChI=1S/C57H61N3O7/c1-29(47(63)64)36-17-22-52(60-48(58)59)23-24-53-30(2)43(52)56(36,66)37-16-15-33-26-35-27-54(65)41(34-14-13-31-11-7-8-12-32(31)25-34)45-49(3)19-9-6-10-20-55(57(35,67)44(53)40(33)37)46(54)42(38(61)28-51(53,55)5)50(45,4)21-18-39(49)62/h7-8,11-12,16,23-25,27,30,41,43-45,65-67H,10,13-15,17-22,26,28H2,1-5H3,(H,63,64)(H4,58,59,60)/b36-29+/t30-,41-,43+,44-,45-,49-,50-,51-,52+,53+,54-,55+,56+,57+/m1/s1.
What are the key properties of (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid?
(2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid has a molecular weight of 900.13 g/mol, XLogP of 6.91, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1S,2R,7R,13S,17S,18S,19S,20R,23R,24S,30S,34S,37R,38S)-34-(diaminomethylideneamino)-19-(3,4-dihydronaphthalen-2-yl)-20,23,30-trihydroxy-2,13,17,37-tetramethyl-4,14-dioxo-31-undecacyclo[28.6.2.122,26.01,24.02,7.05,17.06,20.07,23.013,18.025,29.034,38]nonatriaconta-5,21,25,28,35-pentaen-10-ynylidene]propanoic acid is sourced from PubChem (CID 162855138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).