(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

C46H78N10O9 — CID 145161235

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CN(CCN)CCN)[C@H](C)C(NC)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C46H78N10O9/c1-10-35-41-38(56(45(60)64-41)19-12-11-18-55-25-34(52-53-55)32-14-13-15-33(49)22-32)31(6)51-24-27(2)23-46(7,61-9)42(29(4)39(57)30(5)43(59)62-35)65-44-40(58)37(50-8)28(3)36(63-44)26-54(20-16-47)21-17-48/h13-15,22,25,27-31,35-38,40-42,44,50-51,58H,10-12,16-21,23-24,26,47-49H2,1-9H3/t27-,28+,29+,30-,31-,35-,36?,37?,38-,40?,41-,42-,44+,46-/m1/s1
InChIKeyCOVRLAWAZRRSFJ-LXVHTZGSSA-N
MW915.19 g/mol
LogP2.00
Rot. Bonds17

About (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

(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 (PubChem CID 145161235) has the molecular formula C46H78N10O9 and a molecular weight of 915.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145161235
Molecular FormulaC46H78N10O9
Molecular Weight915.19 g/mol
Exact Mass914.60
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CN(CCN)CCN)[C@H](C)C(NC)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C46H78N10O9/c1-10-35-41-38(56(45(60)64-41)19-12-11-18-55-25-34(52-53-55)32-14-13-15-33(49)22-32)31(6)51-24-27(2)23-46(7,61-9)42(29(4)39(57)30(5)43(59)62-35)65-44-40(58)37(50-8)28(3)36(63-44)26-54(20-16-47)21-17-48/h13-15,22,25,27-31,35-38,40-42,44,50-51,58H,10-12,16-21,23-24,26,47-49H2,1-9H3/t27-,28+,29+,30-,31-,35-,36?,37?,38-,40?,41-,42-,44+,46-/m1/s1
InChIKeyCOVRLAWAZRRSFJ-LXVHTZGSSA-N
XLogP2.00
TPSA256.90 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.19
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
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
[(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
(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
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]-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
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]-2,2-dichloroacetamide
CID 140848015
(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]-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]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-14-(2-morpholin-4-ylethyl)-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003864

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CN(CCN)CCN)[C@H](C)C(NC)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cc(-c2cccc(N)c2)nn1.
What is the InChIKey of (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?
The InChIKey is COVRLAWAZRRSFJ-LXVHTZGSSA-N. The full InChI is InChI=1S/C46H78N10O9/c1-10-35-41-38(56(45(60)64-41)19-12-11-18-55-25-34(52-53-55)32-14-13-15-33(49)22-32)31(6)51-24-27(2)23-46(7,61-9)42(29(4)39(57)30(5)43(59)62-35)65-44-40(58)37(50-8)28(3)36(63-44)26-54(20-16-47)21-17-48/h13-15,22,25,27-31,35-38,40-42,44,50-51,58H,10-12,16-21,23-24,26,47-49H2,1-9H3/t27-,28+,29+,30-,31-,35-,36?,37?,38-,40?,41-,42-,44+,46-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 915.19 g/mol, XLogP of 2.00, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145161235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).