[6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate

C43H62FN7O12 — CID 118970931

IUPAC[6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate
SMILESCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)n4)nn3)C(=O)O[C@@]23C(C)[C@H]3OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1OC1OC(COC(C)=O)CC(N(C)C)C1O
InChIInChI=1S/C43H62FN7O12/c1-22-19-41(6,58-10)36(61-38-33(54)30(49(8)9)18-27(60-38)21-59-26(5)52)24(3)35(55)42(7,44)39(56)62-37-25(4)43(37)34(23(2)32(22)53)51(40(57)63-43)17-12-11-16-50-20-29(47-48-50)28-14-13-15-31(45)46-28/h13-15,20,22-25,27,30,33-34,36-38,54H,11-12,16-19,21H2,1-10H3,(H2,45,46)/t22-,23+,24+,25?,27?,30?,33?,34-,36-,37-,38?,41+,42+,43+/m1/s1
InChIKeyISYFZGXOSONRAE-ZFJVYWOWSA-N
MW888.00 g/mol
LogP2.76
Rot. Bonds12

About [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate

[6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate (PubChem CID 118970931) has the molecular formula C43H62FN7O12 and a molecular weight of 888.00 g/mol. Its IUPAC name is [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate
PubChem CID118970931
Molecular FormulaC43H62FN7O12
Molecular Weight888.00 g/mol
Exact Mass887.44
IUPAC Name[6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate
SMILESCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)n4)nn3)C(=O)O[C@@]23C(C)[C@H]3OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1OC1OC(COC(C)=O)CC(N(C)C)C1O
InChIInChI=1S/C43H62FN7O12/c1-22-19-41(6,58-10)36(61-38-33(54)30(49(8)9)18-27(60-38)21-59-26(5)52)24(3)35(55)42(7,44)39(56)62-37-25(4)43(37)34(23(2)32(22)53)51(40(57)63-43)17-12-11-16-50-20-29(47-48-50)28-14-13-15-31(45)46-28/h13-15,20,22-25,27,30,33-34,36-38,54H,11-12,16-19,21H2,1-10H3,(H2,45,46)/t22-,23+,24+,25?,27?,30?,33?,34-,36-,37-,38?,41+,42+,43+/m1/s1
InChIKeyISYFZGXOSONRAE-ZFJVYWOWSA-N
XLogP2.76
TPSA237.06 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.00
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate (CID 118970931) is [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate is CO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)n4)nn3)C(=O)O[C@@]23C(C)[C@H]3OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1OC1OC(COC(C)=O)CC(N(C)C)C1O.
What is the InChIKey of [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is ISYFZGXOSONRAE-ZFJVYWOWSA-N. The full InChI is InChI=1S/C43H62FN7O12/c1-22-19-41(6,58-10)36(61-38-33(54)30(49(8)9)18-27(60-38)21-59-26(5)52)24(3)35(55)42(7,44)39(56)62-37-25(4)43(37)34(23(2)32(22)53)51(40(57)63-43)17-12-11-16-50-20-29(47-48-50)28-14-13-15-31(45)46-28/h13-15,20,22-25,27,30,33-34,36-38,54H,11-12,16-19,21H2,1-10H3,(H2,45,46)/t22-,23+,24+,25?,27?,30?,33?,34-,36-,37-,38?,41+,42+,43+/m1/s1.
What are the key properties of [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate?
[6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 888.00 g/mol, XLogP of 2.76, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(1S,3R,6S,8R,9R,10S,12R,14R,15R)-16-[4-[4-(6-amino-2-pyridinyl)triazol-1-yl]butyl]-6-fluoro-10-methoxy-2,6,8,10,12,14-hexamethyl-5,7,13,17-tetraoxo-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecan-9-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118970931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).