(1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione

C48H79N7O13 — CID 10284669

About (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione

(1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione (PubChem CID 10284669) has the molecular formula C48H79N7O13 and a molecular weight of 962.20 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione
• PubChem CID: 10284669
• Molecular Formula: C48H79N7O13
• Molecular Weight: 962.20 g/mol
• Exact Mass: 961.57
• IUPAC Name: (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)NC(C)[C@H]2N(NCCCn3nnc4ccccc43)C(=O)O[C@]12C
• InChI: InChI=1S/C48H79N7O13/c1-15-35-48(10)39(55(45(60)68-48)49-21-18-22-54-33-20-17-16-19-32(33)51-52-54)30(6)50-42(58)26(2)24-47(9,62-14)41(67-44-37(56)34(53(11)12)23-27(3)63-44)28(4)38(29(5)43(59)65-35)66-36-25-46(8,61-13)40(57)31(7)64-36/h16-17,19-20,26-31,34-41,44,49,56-57H,15,18,21-25H2,1-14H3,(H,50,58)/t26-,27-,28+,29-,30?,31+,34+,35-,36+,37-,38+,39-,40+,41-,44+,46-,47+,48-/m1/s1
• InChIKey: FSZCVDHHCTXBBM-KNTYGCRDSA-N
• XLogP: 3.55
• TPSA: 226.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.20
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione?

The IUPAC name of (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione (CID 10284669) is (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione.

What is the SMILES notation for (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione?

The canonical SMILES for (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)NC(C)[C@H]2N(NCCCn3nnc4ccccc43)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione?

The InChIKey is FSZCVDHHCTXBBM-KNTYGCRDSA-N. The full InChI is InChI=1S/C48H79N7O13/c1-15-35-48(10)39(55(45(60)68-48)49-21-18-22-54-33-20-17-16-19-32(33)51-52-54)30(6)50-42(58)26(2)24-47(9,62-14)41(67-44-37(56)34(53(11)12)23-27(3)63-44)28(4)38(29(5)43(59)65-35)66-36-25-46(8,61-13)40(57)31(7)64-36/h16-17,19-20,26-31,34-41,44,49,56-57H,15,18,21-25H2,1-14H3,(H,50,58)/t26-,27-,28+,29-,30?,31+,34+,35-,36+,37-,38+,39-,40+,41-,44+,46-,47+,48-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione?

(1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione has a molecular weight of 962.20 g/mol, XLogP of 3.55, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9S,11R,15R)-16-[3-(benzotriazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,12,17-trione is sourced from PubChem (CID 10284669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).