(1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

C52H84N4O14 — CID 25003277

IUPAC(1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
SMILESCC[C@H]1OC(=O)C[C@H]2OC/C(=N/OCCN(C)CCc3ccccn3)COCCC(C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1CC[C@@H](O)[C@@H](OC)[C@H]1OC)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C52H84N4O14/c1-11-42-37(29-65-43-18-17-41(58)50(62-9)51(43)63-10)26-32(2)15-16-40(57)33(3)27-36-20-24-64-30-39(54-67-25-23-56(8)22-19-38-14-12-13-21-53-38)31-66-44(28-45(59)69-42)34(4)49(36)70-52-48(61)46(55(6)7)47(60)35(5)68-52/h12-16,21,26,33-37,41-44,46-52,58,60-61H,11,17-20,22-25,27-31H2,1-10H3/b16-15+,32-26+,54-39+/t33-,34+,35-,36?,37-,41-,42-,43-,44-,46+,47-,48-,49-,50-,51+,52+/m1/s1
InChIKeyVDMRDPNEUAKULT-RJEAKVFPSA-N
MW989.26 g/mol
LogP3.78
Rot. Bonds16

About (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

(1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (PubChem CID 25003277) has the molecular formula C52H84N4O14 and a molecular weight of 989.26 g/mol. Its IUPAC name is (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione.

Molecular Properties

Compound Name(1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
PubChem CID25003277
Molecular FormulaC52H84N4O14
Molecular Weight989.26 g/mol
Exact Mass988.60
IUPAC Name(1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
SMILESCC[C@H]1OC(=O)C[C@H]2OC/C(=N/OCCN(C)CCc3ccccn3)COCCC(C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1CC[C@@H](O)[C@@H](OC)[C@H]1OC)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C52H84N4O14/c1-11-42-37(29-65-43-18-17-41(58)50(62-9)51(43)63-10)26-32(2)15-16-40(57)33(3)27-36-20-24-64-30-39(54-67-25-23-56(8)22-19-38-14-12-13-21-53-38)31-66-44(28-45(59)69-42)34(4)49(36)70-52-48(61)46(55(6)7)47(60)35(5)68-52/h12-16,21,26,33-37,41-44,46-52,58,60-61H,11,17-20,22-25,27-31H2,1-10H3/b16-15+,32-26+,54-39+/t33-,34+,35-,36?,37-,41-,42-,43-,44-,46+,47-,48-,49-,50-,51+,52+/m1/s1
InChIKeyVDMRDPNEUAKULT-RJEAKVFPSA-N
XLogP3.78
TPSA209.63 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.26
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?
The IUPAC name of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (CID 25003277) is (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione.
What is the SMILES notation for (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?
The canonical SMILES for (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione is CC[C@H]1OC(=O)C[C@H]2OC/C(=N/OCCN(C)CCc3ccccn3)COCCC(C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1CC[C@@H](O)[C@@H](OC)[C@H]1OC)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)[C@H]2C.
What is the InChIKey of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?
The InChIKey is VDMRDPNEUAKULT-RJEAKVFPSA-N. The full InChI is InChI=1S/C52H84N4O14/c1-11-42-37(29-65-43-18-17-41(58)50(62-9)51(43)63-10)26-32(2)15-16-40(57)33(3)27-36-20-24-64-30-39(54-67-25-23-56(8)22-19-38-14-12-13-21-53-38)31-66-44(28-45(59)69-42)34(4)49(36)70-52-48(61)46(55(6)7)47(60)35(5)68-52/h12-16,21,26,33-37,41-44,46-52,58,60-61H,11,17-20,22-25,27-31H2,1-10H3/b16-15+,32-26+,54-39+/t33-,34+,35-,36?,37-,41-,42-,43-,44-,46+,47-,48-,49-,50-,51+,52+/m1/s1.
What are the key properties of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?
(1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione has a molecular weight of 989.26 g/mol, XLogP of 3.78, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7E,9E,12R,19E,22S,23S)-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-19-[2-[methyl(2-pyridin-2-ylethyl)amino]ethoxyimino]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione is sourced from PubChem (CID 25003277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).