[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

C50H84N2O14 — CID 23351075

IUPAC[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)/C(=N\OCCCCCc2ccccc2)[C@@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C50H84N2O14/c1-15-38-50(11,58)43(55)31(4)40(51-60-25-21-17-20-24-36-22-18-16-19-23-36)29(2)27-48(9,57)44(66-47-41(54)37(52(12)13)26-30(3)61-47)32(5)42(33(6)46(56)64-38)65-39-28-49(10,59-14)45(34(7)62-39)63-35(8)53/h16,18-19,22-23,29-34,37-39,41-45,47,54-55,57-58H,15,17,20-21,24-28H2,1-14H3/b51-40+/t29-,30-,31-,32+,33-,34+,37+,38+,39+,41-,42+,43-,44-,45+,47+,48?,49-,50-/m1/s1
InChIKeyMBYWPQRMZOKMJR-VDNYTMTBSA-N
MW937.22 g/mol
LogP5.57
Rot. Bonds15

About [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 23351075) has the molecular formula C50H84N2O14 and a molecular weight of 937.22 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
PubChem CID23351075
Molecular FormulaC50H84N2O14
Molecular Weight937.22 g/mol
Exact Mass936.59
IUPAC Name[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)/C(=N\OCCCCCc2ccccc2)[C@@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C50H84N2O14/c1-15-38-50(11,58)43(55)31(4)40(51-60-25-21-17-20-24-36-22-18-16-19-23-36)29(2)27-48(9,57)44(66-47-41(54)37(52(12)13)26-30(3)61-47)32(5)42(33(6)46(56)64-38)65-39-28-49(10,59-14)45(34(7)62-39)63-35(8)53/h16,18-19,22-23,29-34,37-39,41-45,47,54-55,57-58H,15,17,20-21,24-28H2,1-14H3/b51-40+/t29-,30-,31-,32+,33-,34+,37+,38+,39+,41-,42+,43-,44-,45+,47+,48?,49-,50-/m1/s1
InChIKeyMBYWPQRMZOKMJR-VDNYTMTBSA-N
XLogP5.57
TPSA204.50 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.22
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate 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

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(2-phenylethoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351072
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(2-phenylsulfanylethoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351081
[(2S,3S,4R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] pentanoate
CID 23351031
benzyl N-[3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino]oxypropyl]carbamate
CID 11665179
(3R,5S,6R,7R,9R,10E,11S,12R,13S)-10-(2-bromoethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 177389719
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[2-[heptyl(methyl)amino]ethoxyimino]-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 91211420
(4S,5S,6R,7R,10Z,13S,14R)-6-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172973348
(3R,4R,5S,6S,7R,9S,10Z,11S,12R,13R,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 124747484
(4S,6R,7R,10E,11S,13S)-6-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 16757814
(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 71775979
(3S,4R,5S,6R,7S,9S,10E,11R,12S,13R,14S)-6-[(2S,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172916861
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(methylaminocarbamoyloxy)oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351086

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (CID 23351075) is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)/C(=N\OCCCCCc2ccccc2)[C@@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?
The InChIKey is MBYWPQRMZOKMJR-VDNYTMTBSA-N. The full InChI is InChI=1S/C50H84N2O14/c1-15-38-50(11,58)43(55)31(4)40(51-60-25-21-17-20-24-36-22-18-16-19-23-36)29(2)27-48(9,57)44(66-47-41(54)37(52(12)13)26-30(3)61-47)32(5)42(33(6)46(56)64-38)65-39-28-49(10,59-14)45(34(7)62-39)63-35(8)53/h16,18-19,22-23,29-34,37-39,41-45,47,54-55,57-58H,15,17,20-21,24-28H2,1-14H3/b51-40+/t29-,30-,31-,32+,33-,34+,37+,38+,39+,41-,42+,43-,44-,45+,47+,48?,49-,50-/m1/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 937.22 g/mol, XLogP of 5.57, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 23351075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).