(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione

C41H65N7O10 — CID 20704779

About (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione

(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 20704779) has the molecular formula C41H65N7O10 and a molecular weight of 816.01 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 20704779
• Molecular Formula: C41H65N7O10
• Molecular Weight: 816.01 g/mol
• Exact Mass: 815.48
• IUPAC Name: (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)N[C@@H](C)[C@H]2N(CCCCn3cc(-c4cccnc4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C41H65N7O10/c1-12-30-41(8)35(48(39(53)58-41)19-14-13-18-47-22-29(44-45-47)28-16-15-17-42-21-28)26(5)43-23(2)20-40(7,54-11)36(24(3)32(49)25(4)37(52)56-30)57-38-34(51)31(46(9)10)33(50)27(6)55-38/h15-17,21-27,30-31,33-36,38,43,50-51H,12-14,18-20H2,1-11H3/t23-,24+,25-,26+,27-,30+,31+,33-,34-,35-,36-,38?,40+,41-/m1/s1
• InChIKey: BKHDEDGXSAJBDB-HGWBKIFASA-N
• XLogP: 2.82
• TPSA: 199.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.01
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
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,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

The IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 20704779) is (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione.

What is the SMILES notation for (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

The canonical SMILES for (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)N[C@@H](C)[C@H]2N(CCCCn3cc(-c4cccnc4)nn3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is BKHDEDGXSAJBDB-HGWBKIFASA-N. The full InChI is InChI=1S/C41H65N7O10/c1-12-30-41(8)35(48(39(53)58-41)19-14-13-18-47-22-29(44-45-47)28-16-15-17-42-21-28)26(5)43-23(2)20-40(7,54-11)36(24(3)32(49)25(4)37(52)56-30)57-38-34(51)31(46(9)10)33(50)27(6)55-38/h15-17,21-27,30-31,33-36,38,43,50-51H,12-14,18-20H2,1-11H3/t23-,24+,25-,26+,27-,30+,31+,33-,34-,35-,36-,38?,40+,41-/m1/s1.

What are the key properties of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 816.01 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 20704779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).