(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione

C45H67N7O10S — CID 166003905

About (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione

(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione (PubChem CID 166003905) has the molecular formula C45H67N7O10S and a molecular weight of 898.14 g/mol. Its IUPAC name is (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione
• PubChem CID: 166003905
• Molecular Formula: C45H67N7O10S
• Molecular Weight: 898.14 g/mol
• Exact Mass: 897.47
• IUPAC Name: (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)[C@H](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)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4nc5ccccc5s4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C45H67N7O10S/c1-12-36-45(8)39(51(43(57)62-45)20-16-15-19-50-25-32(47-48-50)40-46-31-17-13-14-18-35(31)63-40)29(5)52(30(6)53)24-26(2)23-44(7,58-11)37(22-34(54)28(4)41(56)60-36)61-42-38(55)33(49(9)10)21-27(3)59-42/h13-14,17-18,25-29,33,36-39,42,55H,12,15-16,19-24H2,1-11H3/t26-,27-,28-,29-,33?,36-,37-,38?,39-,42+,44-,45-/m1/s1
• InChIKey: FOJLKROUIVIJQQ-JMRDSAFJSA-N
• XLogP: 5.32
• TPSA: 187.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.14
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione?

The IUPAC name of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione (CID 166003905) is (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione.

What is the SMILES notation for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione?

The canonical SMILES for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione is CC[C@H]1OC(=O)[C@H](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)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4nc5ccccc5s4)nn3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione?

The InChIKey is FOJLKROUIVIJQQ-JMRDSAFJSA-N. The full InChI is InChI=1S/C45H67N7O10S/c1-12-36-45(8)39(51(43(57)62-45)20-16-15-19-50-25-32(47-48-50)40-46-31-17-13-14-18-35(31)63-40)29(5)52(30(6)53)24-26(2)23-44(7,58-11)37(22-34(54)28(4)41(56)60-36)61-42-38(55)33(49(9)10)21-27(3)59-42/h13-14,17-18,25-29,33,36-39,42,55H,12,15-16,19-24H2,1-11H3/t26-,27-,28-,29-,33?,36-,37-,38?,39-,42+,44-,45-/m1/s1.

What are the key properties of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione?

(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione has a molecular weight of 898.14 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-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-4,6,17-trione is sourced from PubChem (CID 166003905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).