(1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C32H53N5O10 — CID 121279127

About (1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 121279127) has the molecular formula C32H53N5O10 and a molecular weight of 667.80 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 121279127
• Molecular Formula: C32H53N5O10
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.38
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N)C2O)[C@](C)(OC)C[C@@H](C)C(=O)C[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
• InChI: InChI=1S/C32H53N5O10/c1-9-24-32(7)23(37(30(42)47-32)13-11-10-12-35-36-34)15-22(38)17(2)16-31(6,43-8)27(19(4)25(39)20(5)28(41)45-24)46-29-26(40)21(33)14-18(3)44-29/h17-21,23-24,26-27,29,40H,9-16,33H2,1-8H3/t17-,18?,19+,20-,21?,23-,24-,26?,27-,29+,31-,32+/m1/s1
• InChIKey: MYLQCQATSUDNRT-MBZQFFCPSA-N
• XLogP: 3.43
• TPSA: 212.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	3.43
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,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 121279127) is (1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N)C2O)[C@](C)(OC)C[C@@H](C)C(=O)C[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is MYLQCQATSUDNRT-MBZQFFCPSA-N. The full InChI is InChI=1S/C32H53N5O10/c1-9-24-32(7)23(37(30(42)47-32)13-11-10-12-35-36-34)15-22(38)17(2)16-31(6,43-8)27(19(4)25(39)20(5)28(41)45-24)46-29-26(40)21(33)14-18(3)44-29/h17-21,23-24,26-27,29,40H,9-16,33H2,1-8H3/t17-,18?,19+,20-,21?,23-,24-,26?,27-,29+,31-,32+/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 667.80 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 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)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 121279127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).