(3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one

C43H72N2O11S — CID 59908442

IUPAC(3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](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\Sc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C43H72N2O11S/c1-14-31-43(11,51)36(47)25(4)33(44-57-29-18-16-15-17-19-29)23(2)21-42(10,50)38(56-40-34(46)30(45(12)13)20-24(3)52-40)26(5)35(27(6)39(49)54-31)55-32-22-41(8,9)37(48)28(7)53-32/h15-19,23-28,30-32,34-38,40,46-48,50-51H,14,20-22H2,1-13H3/b44-33+/t23-,24-,25+,26+,27-,28+,30+,31-,32?,34-,35+,36-,37+,38-,40+,42+,43-/m1/s1
InChIKeyUMAJZUHMMASVBT-KZXZCOAUSA-N
MW825.12 g/mol
LogP4.99
Rot. Bonds8

About (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one (PubChem CID 59908442) has the molecular formula C43H72N2O11S and a molecular weight of 825.12 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one
PubChem CID59908442
Molecular FormulaC43H72N2O11S
Molecular Weight825.12 g/mol
Exact Mass824.49
IUPAC Name(3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](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\Sc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C43H72N2O11S/c1-14-31-43(11,51)36(47)25(4)33(44-57-29-18-16-15-17-19-29)23(2)21-42(10,50)38(56-40-34(46)30(45(12)13)20-24(3)52-40)26(5)35(27(6)39(49)54-31)55-32-22-41(8,9)37(48)28(7)53-32/h15-19,23-28,30-32,34-38,40,46-48,50-51H,14,20-22H2,1-13H3/b44-33+/t23-,24-,25+,26+,27-,28+,30+,31-,32?,34-,35+,36-,37+,38-,40+,42+,43-/m1/s1
InChIKeyUMAJZUHMMASVBT-KZXZCOAUSA-N
XLogP4.99
TPSA179.97 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.12
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(3R,5S,6R,7R,9R,10E,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one
CID 177465703
(3R,4S,6R,7R,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-10-hydroxyimino-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 10887159
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 160854719
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 45357806
(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
benzoyl benzenecarboperoxoate;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 24847979
(3R,5S,6R,7R,9R,11R,12R,13S)-4-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-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-oxacyclotetradecane-2,10-dione
CID 177422833
[(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
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-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-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 134990653
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-6-[(3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 91434318
(3R,4S,5S,6R,7R,9R,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-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 66899541
(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58594795

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one (CID 59908442) is (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](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\Sc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one?
The InChIKey is UMAJZUHMMASVBT-KZXZCOAUSA-N. The full InChI is InChI=1S/C43H72N2O11S/c1-14-31-43(11,51)36(47)25(4)33(44-57-29-18-16-15-17-19-29)23(2)21-42(10,50)38(56-40-34(46)30(45(12)13)20-24(3)52-40)26(5)35(27(6)39(49)54-31)55-32-22-41(8,9)37(48)28(7)53-32/h15-19,23-28,30-32,34-38,40,46-48,50-51H,14,20-22H2,1-13H3/b44-33+/t23-,24-,25+,26+,27-,28+,30+,31-,32?,34-,35+,36-,37+,38-,40+,42+,43-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one has a molecular weight of 825.12 g/mol, XLogP of 4.99, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7S,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-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylsulfanylimino-oxacyclotetradecan-2-one is sourced from PubChem (CID 59908442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).