(1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone

C34H58N6O10 — CID 166003938

About (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone

(1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone (PubChem CID 166003938) has the molecular formula C34H58N6O10 and a molecular weight of 710.87 g/mol. Its IUPAC name is (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone.

Molecular Properties

• Compound Name: (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
• PubChem CID: 166003938
• Molecular Formula: C34H58N6O10
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.42
• IUPAC Name: (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
• InChI: InChI=1S/C34H58N6O10/c1-11-25-34(7)28(40(32(45)50-34)15-13-12-14-36-38-35)22(5)37-29(43)19(2)18-33(6,46-10)26(17-24(41)21(4)30(44)48-25)49-31-27(42)23(39(8)9)16-20(3)47-31/h19-23,25-28,31,42H,11-18H2,1-10H3,(H,37,43)/t19-,20-,21?,22-,23?,25-,26-,27?,28-,31+,33-,34-/m1/s1
• InChIKey: UMUCWFJHLIWGCG-PQEFZZMMSA-N
• XLogP: 3.33
• TPSA: 201.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

The IUPAC name of (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone (CID 166003938) is (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone.

What is the SMILES notation for (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

The canonical SMILES for (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone is CC[C@H]1OC(=O)C(C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

The InChIKey is UMUCWFJHLIWGCG-PQEFZZMMSA-N. The full InChI is InChI=1S/C34H58N6O10/c1-11-25-34(7)28(40(32(45)50-34)15-13-12-14-36-38-35)22(5)37-29(43)19(2)18-33(6,46-10)26(17-24(41)21(4)30(44)48-25)49-31-27(42)23(39(8)9)16-20(3)47-31/h19-23,25-28,31,42H,11-18H2,1-10H3,(H,37,43)/t19-,20-,21?,22-,23?,25-,26-,27?,28-,31+,33-,34-/m1/s1.

What are the key properties of (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

(1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone has a molecular weight of 710.87 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone is sourced from PubChem (CID 166003938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).