methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

C29H30N4O11 — CID 44566439

About methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate (PubChem CID 44566439) has the molecular formula C29H30N4O11 and a molecular weight of 610.58 g/mol. Its IUPAC name is methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
• PubChem CID: 44566439
• Molecular Formula: C29H30N4O11
• Molecular Weight: 610.58 g/mol
• Exact Mass: 610.19
• IUPAC Name: methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
• SMILES: COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](N=[N+]=[N-])C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O
• InChI: InChI=1S/C29H30N4O11/c1-28(41)8-12(31-32-30)14-9(18(28)26(40)42-5)6-10-15(21(14)36)22(37)16-13(34)7-11-24(17(16)20(10)35)43-27-23(38)19(33(3)4)25(39)29(11,2)44-27/h6-7,12,18-19,23,25,27,34,36,38-39,41H,8H2,1-5H3/t12-,18-,19-,23-,25+,27+,28-,29+/m0/s1
• InChIKey: FEULRODTWYVINQ-ICBQHBKBSA-N
• XLogP: 1.25
• TPSA: 232.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate?

The IUPAC name of methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate (CID 44566439) is methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate.

What is the SMILES notation for methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate?

The canonical SMILES for methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate is COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](N=[N+]=[N-])C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O.

What is the InChIKey of methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate?

The InChIKey is FEULRODTWYVINQ-ICBQHBKBSA-N. The full InChI is InChI=1S/C29H30N4O11/c1-28(41)8-12(31-32-30)14-9(18(28)26(40)42-5)6-10-15(21(14)36)22(37)16-13(34)7-11-24(17(16)20(10)35)43-27-23(38)19(33(3)4)25(39)29(11,2)44-27/h6-7,12,18-19,23,25,27,34,36,38-39,41H,8H2,1-5H3/t12-,18-,19-,23-,25+,27+,28-,29+/m0/s1.

What are the key properties of methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate?

methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate has a molecular weight of 610.58 g/mol, XLogP of 1.25, 3 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-azido-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate is sourced from PubChem (CID 44566439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).