(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione

C30H52N4O10 — CID 10290125

About (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione

(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione (PubChem CID 10290125) has the molecular formula C30H52N4O10 and a molecular weight of 628.76 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione.

Molecular Properties

• Compound Name: (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
• PubChem CID: 10290125
• Molecular Formula: C30H52N4O10
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.37
• IUPAC Name: (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
• SMILES: CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CCN=[N+]=[N-])OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C30H52N4O10/c1-15-14-29(6,41-10)26(44-28-24(37)20(34(8)9)13-16(2)42-28)18(4)23(36)19(5)27(39)43-21(11-12-32-33-31)30(7,40)25(38)17(3)22(15)35/h15-21,24-26,28,37-38,40H,11-14H2,1-10H3/t15-,16-,17+,18+,19-,20+,21-,24-,25-,26-,28+,29-,30-/m1/s1
• InChIKey: IJMVRSGBTKJBRF-BJAXOJCGSA-N
• XLogP: 2.01
• TPSA: 200.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

The IUPAC name of (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione (CID 10290125) is (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione.

What is the SMILES notation for (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

The canonical SMILES for (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione is CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CCN=[N+]=[N-])OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

The InChIKey is IJMVRSGBTKJBRF-BJAXOJCGSA-N. The full InChI is InChI=1S/C30H52N4O10/c1-15-14-29(6,41-10)26(44-28-24(37)20(34(8)9)13-16(2)42-28)18(4)23(36)19(5)27(39)43-21(11-12-32-33-31)30(7,40)25(38)17(3)22(15)35/h15-21,24-26,28,37-38,40H,11-14H2,1-10H3/t15-,16-,17+,18+,19-,20+,21-,24-,25-,26-,28+,29-,30-/m1/s1.

What are the key properties of (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione has a molecular weight of 628.76 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-(2-azidoethyl)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione is sourced from PubChem (CID 10290125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).