(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione

C43H67N9O10 — CID 10102140

About (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 10102140) has the molecular formula C43H67N9O10 and a molecular weight of 870.06 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 10102140
• Molecular Formula: C43H67N9O10
• Molecular Weight: 870.06 g/mol
• Exact Mass: 869.50
• IUPAC Name: (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-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](O[C@@H]2O[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(Cn4nnc5ccccc54)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C43H67N9O10/c1-12-32-43(8)37(51(41(57)62-43)20-16-15-19-50-22-29(45-47-50)23-52-31-18-14-13-17-30(31)46-48-52)27(5)44-24(2)21-42(7,58-11)38(25(3)34(53)26(4)39(56)60-32)61-40-36(55)33(49(9)10)35(54)28(6)59-40/h13-14,17-18,22,24-28,32-33,35-38,40,44,54-55H,12,15-16,19-21,23H2,1-11H3/t24-,25+,26-,27-,28-,32-,33+,35-,36-,37-,38-,40+,42+,43-/m1/s1
• InChIKey: PJKYGUPQUNAUHN-SMNWYCQDSA-N
• XLogP: 2.55
• TPSA: 217.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.06
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

The IUPAC name of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 10102140) is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione.

What is the SMILES notation for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

The canonical SMILES for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-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](O[C@@H]2O[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(Cn4nnc5ccccc54)nn3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is PJKYGUPQUNAUHN-SMNWYCQDSA-N. The full InChI is InChI=1S/C43H67N9O10/c1-12-32-43(8)37(51(41(57)62-43)20-16-15-19-50-22-29(45-47-50)23-52-31-18-14-13-17-30(31)46-48-52)27(5)44-24(2)21-42(7,58-11)38(25(3)34(53)26(4)39(56)60-32)61-40-36(55)33(49(9)10)35(54)28(6)59-40/h13-14,17-18,22,24-28,32-33,35-38,40,44,54-55H,12,15-16,19-21,23H2,1-11H3/t24-,25+,26-,27-,28-,32-,33+,35-,36-,37-,38-,40+,42+,43-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 870.06 g/mol, XLogP of 2.55, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(benzotriazol-1-ylmethyl)triazol-1-yl]butyl]-8-[(2S,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-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 10102140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).