(1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C37H58N4O5S — CID 58089937

IUPAC(1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCO[C@@H]1C[C@@]23COC[C@](C)(C2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCc1csc(CN=C(N)N)n1
InChIInChI=1S/C37H58N4O5S/c1-21(2)22(3)33(4)13-14-35(6)24-9-10-27-34(5)19-45-20-37(27,25(24)11-12-36(35,7)29(33)31(42)43)15-26(44-8)30(34)46-17-23-18-47-28(41-23)16-40-32(38)39/h11,18,21-22,24,26-27,29-30H,9-10,12-17,19-20H2,1-8H3,(H,42,43)(H4,38,39,40)/t22-,24+,26-,27?,29-,30+,33-,34-,35-,36+,37+/m1/s1
InChIKeyHUUCRVFVKZXRAJ-VRZZBFHMSA-N
MW670.96 g/mol
LogP6.41
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 58089937) has the molecular formula C37H58N4O5S and a molecular weight of 670.96 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID58089937
Molecular FormulaC37H58N4O5S
Molecular Weight670.96 g/mol
Exact Mass670.41
IUPAC Name(1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCO[C@@H]1C[C@@]23COC[C@](C)(C2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCc1csc(CN=C(N)N)n1
InChIInChI=1S/C37H58N4O5S/c1-21(2)22(3)33(4)13-14-35(6)24-9-10-27-34(5)19-45-20-37(27,25(24)11-12-36(35,7)29(33)31(42)43)15-26(44-8)30(34)46-17-23-18-47-28(41-23)16-40-32(38)39/h11,18,21-22,24,26-27,29-30H,9-10,12-17,19-20H2,1-8H3,(H,42,43)(H4,38,39,40)/t22-,24+,26-,27?,29-,30+,33-,34-,35-,36+,37+/m1/s1
InChIKeyHUUCRVFVKZXRAJ-VRZZBFHMSA-N
XLogP6.41
TPSA142.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.96
LogP ≤ 56.41
H-Bond Donors ≤ 53
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'}

Analyze (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 58089937) is (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CO[C@@H]1C[C@@]23COC[C@](C)(C2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCc1csc(CN=C(N)N)n1.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is HUUCRVFVKZXRAJ-VRZZBFHMSA-N. The full InChI is InChI=1S/C37H58N4O5S/c1-21(2)22(3)33(4)13-14-35(6)24-9-10-27-34(5)19-45-20-37(27,25(24)11-12-36(35,7)29(33)31(42)43)15-26(44-8)30(34)46-17-23-18-47-28(41-23)16-40-32(38)39/h11,18,21-22,24,26-27,29-30H,9-10,12-17,19-20H2,1-8H3,(H,42,43)(H4,38,39,40)/t22-,24+,26-,27?,29-,30+,33-,34-,35-,36+,37+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
(1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 670.96 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,15S,20R,21R)-21-[[2-[(diaminomethylideneamino)methyl]-1,3-thiazol-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 58089937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).