(1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C43H64FN5O10 — CID 18388995

About (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 18388995) has the molecular formula C43H64FN5O10 and a molecular weight of 830.01 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 18388995
• Molecular Formula: C43H64FN5O10
• Molecular Weight: 830.01 g/mol
• Exact Mass: 829.46
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NCC3CC3)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCCn3nnc4ccccc43)C(=O)O[C@@]21C
• InChI: InChI=1S/C43H64FN5O10/c1-10-32-43(8)35(48(40(54)59-43)19-13-14-20-49-31-16-12-11-15-29(31)46-47-49)26(4)33(50)24(2)22-41(6,55-9)37(27(5)36(52)42(7,44)39(53)57-32)58-38-34(51)30(21-25(3)56-38)45-23-28-17-18-28/h11-12,15-16,24-28,30,32,34-35,37-38,45,51H,10,13-14,17-23H2,1-9H3/t24-,25-,26+,27+,30+,32-,34+,35?,37-,38+,41-,42+,43-/m1/s1
• InChIKey: AJGHZWXPCLAUQK-JKJHBVMQSA-N
• XLogP: 4.95
• TPSA: 180.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.01
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 18388995) is (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NCC3CC3)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCCn3nnc4ccccc43)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is AJGHZWXPCLAUQK-JKJHBVMQSA-N. The full InChI is InChI=1S/C43H64FN5O10/c1-10-32-43(8)35(48(40(54)59-43)19-13-14-20-49-31-16-12-11-15-29(31)46-47-49)26(4)33(50)24(2)22-41(6,55-9)37(27(5)36(52)42(7,44)39(53)57-32)58-38-34(51)30(21-25(3)56-38)45-23-28-17-18-28/h11-12,15-16,24-28,30,32,34-35,37-38,45,51H,10,13-14,17-23H2,1-9H3/t24-,25-,26+,27+,30+,32-,34+,35?,37-,38+,41-,42+,43-/m1/s1.

What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 830.01 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 18388995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).