(1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C46H66N12O9 — CID 145161298

IUPAC(1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
SMILESCO[C@]1(C)C[C@@H](C)CN[C@H](C)[C@@H]2[C@@H](COC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(Cn3cc(-c4cccc(N)n4)nn3)[C@H](C)C(N)C1O)OC(=O)N2CCCCn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C46H66N12O9/c1-25-19-46(6,63-7)42(67-44-41(60)38(49)26(2)35(65-44)23-57-22-34(53-55-57)32-14-11-15-37(48)51-32)27(3)40(59)28(4)43(61)64-24-36-39(29(5)50-20-25)58(45(62)66-36)17-9-8-16-56-21-33(52-54-56)30-12-10-13-31(47)18-30/h10-15,18,21-22,25-29,35-36,38-39,41-42,44,50,60H,8-9,16-17,19-20,23-24,47,49H2,1-7H3,(H2,48,51)/t25-,26+,27+,28-,29-,35?,36-,38?,39-,41?,42-,44+,46-/m1/s1
InChIKeyBONAOBFZJNBGRI-TWGAZELRSA-N
MW931.11 g/mol
LogP2.67
Rot. Bonds12

About (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 145161298) has the molecular formula C46H66N12O9 and a molecular weight of 931.11 g/mol. Its IUPAC name is (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

Compound Name(1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
PubChem CID145161298
Molecular FormulaC46H66N12O9
Molecular Weight931.11 g/mol
Exact Mass930.51
IUPAC Name(1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
SMILESCO[C@]1(C)C[C@@H](C)CN[C@H](C)[C@@H]2[C@@H](COC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(Cn3cc(-c4cccc(N)n4)nn3)[C@H](C)C(N)C1O)OC(=O)N2CCCCn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C46H66N12O9/c1-25-19-46(6,63-7)42(67-44-41(60)38(49)26(2)35(65-44)23-57-22-34(53-55-57)32-14-11-15-37(48)51-32)27(3)40(59)28(4)43(61)64-24-36-39(29(5)50-20-25)58(45(62)66-36)17-9-8-16-56-21-33(52-54-56)30-12-10-13-31(47)18-30/h10-15,18,21-22,25-29,35-36,38-39,41-42,44,50,60H,8-9,16-17,19-20,23-24,47,49H2,1-7H3,(H2,48,51)/t25-,26+,27+,28-,29-,35?,36-,38?,39-,41?,42-,44+,46-/m1/s1
InChIKeyBONAOBFZJNBGRI-TWGAZELRSA-N
XLogP2.67
TPSA285.23 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.11
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,5R)-6-[[bis(2-aminoethyl)amino]methyl]-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 145161235
(1S,2R,7S,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,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-4,6,17-trione;molecular hydrogen
CID 167536093
(1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 122579689
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 122579673
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140848047
[(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate
CID 140703088
tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-amino-3-hydroxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,14-pentamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate
CID 122579678
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-cyclopropyl-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140928755
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-[2-(dimethylamino)ethyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003911
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
CID 158415597
2-amino-N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]acetamide
CID 140847999
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-5-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166004040

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?
The IUPAC name of (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 145161298) is (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.
What is the SMILES notation for (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?
The canonical SMILES for (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CO[C@]1(C)C[C@@H](C)CN[C@H](C)[C@@H]2[C@@H](COC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1OC(Cn3cc(-c4cccc(N)n4)nn3)[C@H](C)C(N)C1O)OC(=O)N2CCCCn1cc(-c2cccc(N)c2)nn1.
What is the InChIKey of (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?
The InChIKey is BONAOBFZJNBGRI-TWGAZELRSA-N. The full InChI is InChI=1S/C46H66N12O9/c1-25-19-46(6,63-7)42(67-44-41(60)38(49)26(2)35(65-44)23-57-22-34(53-55-57)32-14-11-15-37(48)51-32)27(3)40(59)28(4)43(61)64-24-36-39(29(5)50-20-25)58(45(62)66-36)17-9-8-16-56-21-33(52-54-56)30-12-10-13-31(47)18-30/h10-15,18,21-22,25-29,35-36,38-39,41-42,44,50,60H,8-9,16-17,19-20,23-24,47,49H2,1-7H3,(H2,48,51)/t25-,26+,27+,28-,29-,35?,36-,38?,39-,41?,42-,44+,46-/m1/s1.
What are the key properties of (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?
(1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 931.11 g/mol, XLogP of 2.67, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,5R)-4-amino-6-[[4-(6-amino-2-pyridinyl)triazol-1-yl]methyl]-3-hydroxy-5-methyloxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-9-methoxy-5,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 145161298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).