(1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C36H64N6O10 — CID 140703026

About (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 140703026) has the molecular formula C36H64N6O10 and a molecular weight of 740.94 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 140703026
• Molecular Formula: C36H64N6O10
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.47
• IUPAC Name: (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](CCO)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
• InChI: InChI=1S/C36H64N6O10/c1-11-27-35(7)30(42(34(47)52-35)16-13-12-15-39-40-37)25(6)38-20-21(2)19-36(48-10,14-17-43)31(23(4)28(44)24(5)32(46)50-27)51-33-29(45)26(41(8)9)18-22(3)49-33/h21-27,29-31,33,38,43,45H,11-20H2,1-10H3/t21-,22?,23+,24-,25-,26?,27-,29?,30-,31-,33+,35-,36-/m1/s1
• InChIKey: ADDRLMHDZBLECQ-UUADSTMBSA-N
• XLogP: 3.42
• TPSA: 205.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 140703026) is (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](CCO)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is ADDRLMHDZBLECQ-UUADSTMBSA-N. The full InChI is InChI=1S/C36H64N6O10/c1-11-27-35(7)30(42(34(47)52-35)16-13-12-15-39-40-37)25(6)38-20-21(2)19-36(48-10,14-17-43)31(23(4)28(44)24(5)32(46)50-27)51-33-29(45)26(41(8)9)18-22(3)49-33/h21-27,29-31,33,38,43,45H,11-20H2,1-10H3/t21-,22?,23+,24-,25-,26?,27-,29?,30-,31-,33+,35-,36-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 740.94 g/mol, XLogP of 3.42, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9S,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-(2-hydroxyethyl)-9-methoxy-1,5,7,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 140703026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).