(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C68H124N4O23 — CID 90667696

IUPAC(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C68H124N4O23/c1-24-46-67(17,81)55(76)37(7)49(69-83)33(3)30-65(15,86-22)58(39(9)51(73)40(10)60(79)91-46)94-62-52(74)44(28-35(5)88-62)71(19)26-27-72(20)45-29-36(6)89-63(53(45)75)95-59-41(11)54(93-48-32-64(14,85-21)57(78)43(13)90-48)42(12)61(80)92-47(25-2)68(18,82)56(77)38(8)50(70-84)34(4)31-66(59,16)87-23/h33-48,51-59,62-63,73-78,81-84H,24-32H2,1-23H3/b69-49-,70-50-/t33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43+,44+,45+,46-,47-,48+,51+,52-,53-,54+,55-,56-,57+,58-,59-,62+,63+,64-,65-,66-,67-,68-/m1/s1
InChIKeyBQHGTOBZEXHNEI-WIKHXSFFSA-N
MW1365.74 g/mol
LogP4.23
Rot. Bonds16

About (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 90667696) has the molecular formula C68H124N4O23 and a molecular weight of 1365.74 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
PubChem CID90667696
Molecular FormulaC68H124N4O23
Molecular Weight1365.74 g/mol
Exact Mass1364.87
IUPAC Name(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C68H124N4O23/c1-24-46-67(17,81)55(76)37(7)49(69-83)33(3)30-65(15,86-22)58(39(9)51(73)40(10)60(79)91-46)94-62-52(74)44(28-35(5)88-62)71(19)26-27-72(20)45-29-36(6)89-63(53(45)75)95-59-41(11)54(93-48-32-64(14,85-21)57(78)43(13)90-48)42(12)61(80)92-47(25-2)68(18,82)56(77)38(8)50(70-84)34(4)31-66(59,16)87-23/h33-48,51-59,62-63,73-78,81-84H,24-32H2,1-23H3/b69-49-,70-50-/t33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43+,44+,45+,46-,47-,48+,51+,52-,53-,54+,55-,56-,57+,58-,59-,62+,63+,64-,65-,66-,67-,68-/m1/s1
InChIKeyBQHGTOBZEXHNEI-WIKHXSFFSA-N
XLogP4.23
TPSA369.17 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.74
LogP ≤ 54.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 90667696) is (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N\O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The InChIKey is BQHGTOBZEXHNEI-WIKHXSFFSA-N. The full InChI is InChI=1S/C68H124N4O23/c1-24-46-67(17,81)55(76)37(7)49(69-83)33(3)30-65(15,86-22)58(39(9)51(73)40(10)60(79)91-46)94-62-52(74)44(28-35(5)88-62)71(19)26-27-72(20)45-29-36(6)89-63(53(45)75)95-59-41(11)54(93-48-32-64(14,85-21)57(78)43(13)90-48)42(12)61(80)92-47(25-2)68(18,82)56(77)38(8)50(70-84)34(4)31-66(59,16)87-23/h33-48,51-59,62-63,73-78,81-84H,24-32H2,1-23H3/b69-49-,70-50-/t33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43+,44+,45+,46-,47-,48+,51+,52-,53-,54+,55-,56-,57+,58-,59-,62+,63+,64-,65-,66-,67-,68-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 1365.74 g/mol, XLogP of 4.23, 16 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 90667696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).