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

C37H63N6O9P — CID 140703201

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

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 140703201) has the molecular formula C37H63N6O9P and a molecular weight of 766.92 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 140703201
• Molecular Formula: C37H63N6O9P
• Molecular Weight: 766.92 g/mol
• Exact Mass: 766.44
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: C=CC[C@@]1(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(C)CC(N(C)C)C1P=O
• InChI: InChI=1S/C37H63N6O9P/c1-12-16-37(48-11)20-22(3)21-39-26(7)31-36(8,52-35(46)43(31)18-15-14-17-40-41-38)28(13-2)50-33(45)25(6)29(44)24(5)32(37)51-34-30(53-47)27(42(9)10)19-23(4)49-34/h12,22-28,30-32,34,39H,1,13-21H2,2-11H3/t22-,23?,24+,25-,26-,27?,28-,30?,31-,32-,34+,36-,37-/m1/s1
• InChIKey: QZQVTBTUWUGIDI-MKTNTKQCSA-N
• XLogP: 5.91
• TPSA: 181.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.92
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
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,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 140703201) is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-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,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is C=CC[C@@]1(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(C)CC(N(C)C)C1P=O.

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

The InChIKey is QZQVTBTUWUGIDI-MKTNTKQCSA-N. The full InChI is InChI=1S/C37H63N6O9P/c1-12-16-37(48-11)20-22(3)21-39-26(7)31-36(8,52-35(46)43(31)18-15-14-17-40-41-38)28(13-2)50-33(45)25(6)29(44)24(5)32(37)51-34-30(53-47)27(42(9)10)19-23(4)49-34/h12,22-28,30-32,34,39H,1,13-21H2,2-11H3/t22-,23?,24+,25-,26-,27?,28-,30?,31-,32-,34+,36-,37-/m1/s1.

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

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 766.92 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,11,14-pentamethyl-9-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 140703201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).