(1S,2R,5R,7R,8S,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-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone

C40H63N7O10 — CID 15966765

About (1S,2R,5R,7R,8S,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-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,2R,5R,7R,8S,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-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 15966765) has the molecular formula C40H63N7O10 and a molecular weight of 801.98 g/mol. Its IUPAC name is (1S,2R,5R,7R,8S,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-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,2R,5R,7R,8S,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-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: 15966765
• Molecular Formula: C40H63N7O10
• Molecular Weight: 801.98 g/mol
• Exact Mass: 801.46
• IUPAC Name: (1S,2R,5R,7R,8S,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-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(NCCCn3nnc4ccccc43)C(=O)O[C@]12C
• InChI: InChI=1S/C40H63N7O10/c1-12-30-40(8)33(47(38(52)57-40)41-18-15-19-46-28-17-14-13-16-27(28)43-44-46)26(6)42-35(50)22(2)21-39(7,53-11)34(24(4)31(48)25(5)36(51)55-30)56-37-32(49)29(45(9)10)20-23(3)54-37/h13-14,16-17,22-26,29-30,32-34,37,41,49H,12,15,18-21H2,1-11H3,(H,42,50)/t22-,23-,24+,25-,26?,29+,30-,32-,33-,34+,37+,39+,40-/m1/s1
• InChIKey: PDMKDNTWTFEVNM-SNORPMOPSA-N
• XLogP: 2.83
• TPSA: 195.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.98
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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,7R,8S,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-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,2R,5R,7R,8S,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-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 15966765) is (1S,2R,5R,7R,8S,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-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,2R,5R,7R,8S,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-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,2R,5R,7R,8S,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-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(NCCCn3nnc4ccccc43)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7R,8S,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-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 PDMKDNTWTFEVNM-SNORPMOPSA-N. The full InChI is InChI=1S/C40H63N7O10/c1-12-30-40(8)33(47(38(52)57-40)41-18-15-19-46-28-17-14-13-16-27(28)43-44-46)26(6)42-35(50)22(2)21-39(7,53-11)34(24(4)31(48)25(5)36(51)55-30)56-37-32(49)29(45(9)10)20-23(3)54-37/h13-14,16-17,22-26,29-30,32-34,37,41,49H,12,15,18-21H2,1-11H3,(H,42,50)/t22-,23-,24+,25-,26?,29+,30-,32-,33-,34+,37+,39+,40-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8S,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-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,2R,5R,7R,8S,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-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 801.98 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8S,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-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 15966765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).