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

C41H64N6O10 — CID 21456370

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

(1S,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone (PubChem CID 21456370) has the molecular formula C41H64N6O10 and a molecular weight of 800.99 g/mol. Its IUPAC name is (1S,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone.

Molecular Properties

• Compound Name: (1S,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
• PubChem CID: 21456370
• Molecular Formula: C41H64N6O10
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.47
• IUPAC Name: (1S,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[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(NCCCn3cnc4ccccc43)C(=O)O[C@]12C
• InChI: InChI=1S/C41H64N6O10/c1-12-31-41(8)34(47(39(52)57-41)43-18-15-19-46-22-42-28-16-13-14-17-29(28)46)27(6)44-36(50)23(2)21-40(7,53-11)35(25(4)32(48)26(5)37(51)55-31)56-38-33(49)30(45(9)10)20-24(3)54-38/h13-14,16-17,22-27,30-31,33-35,38,43,49H,12,15,18-21H2,1-11H3,(H,44,50)/t23-,24-,25-,26-,27?,30+,31+,33-,34-,35-,38+,40+,41-/m1/s1
• InChIKey: DQMKYVWHASNLOR-LWRIRKLZSA-N
• XLogP: 3.43
• TPSA: 183.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
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,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

The IUPAC name of (1S,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone (CID 21456370) is (1S,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone.

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

The canonical SMILES for (1S,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone is CC[C@@H]1OC(=O)[C@H](C)C(=O)[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(NCCCn3cnc4ccccc43)C(=O)O[C@]12C.

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

The InChIKey is DQMKYVWHASNLOR-LWRIRKLZSA-N. The full InChI is InChI=1S/C41H64N6O10/c1-12-31-41(8)34(47(39(52)57-41)43-18-15-19-46-22-42-28-16-13-14-17-29(28)46)27(6)44-36(50)23(2)21-40(7,53-11)35(25(4)32(48)26(5)37(51)55-31)56-38-33(49)30(45(9)10)20-24(3)54-38/h13-14,16-17,22-27,30-31,33-35,38,43,49H,12,15,18-21H2,1-11H3,(H,44,50)/t23-,24-,25-,26-,27?,30+,31+,33-,34-,35-,38+,40+,41-/m1/s1.

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

(1S,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone has a molecular weight of 800.99 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7S,8R,9S,11R,15R)-16-[3-(benzimidazol-1-yl)propylamino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone is sourced from PubChem (CID 21456370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).