(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

C44H74N2O12S — CID 177465703

IUPAC(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
SMILESCCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[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)(OC)C[C@@H](C)/C(=N\Sc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C44H74N2O12S/c1-15-32-44(10,51)37(48)26(4)34(45-59-30-19-17-16-18-20-30)24(2)22-43(9,53-14)39(58-41-35(47)31(46(11)12)21-25(3)54-41)27(5)36(28(6)40(50)56-32)57-33-23-42(8,52-13)38(49)29(7)55-33/h16-20,24-29,31-33,35-39,41,47-49,51H,15,21-23H2,1-14H3/b45-34+/t24-,25-,26+,27+,28-,29+,31+,32?,33+,35-,36?,37-,38+,39-,41+,42-,43-,44-/m1/s1
InChIKeyDQRXQSFYASUUML-CHALLOJCSA-N
MW855.14 g/mol
LogP5.02
Rot. Bonds10

About (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

(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 (PubChem CID 177465703) has the molecular formula C44H74N2O12S and a molecular weight of 855.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177465703
Molecular FormulaC44H74N2O12S
Molecular Weight855.14 g/mol
Exact Mass854.50
IUPAC Name(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
SMILESCCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[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)(OC)C[C@@H](C)/C(=N\Sc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C44H74N2O12S/c1-15-32-44(10,51)37(48)26(4)34(45-59-30-19-17-16-18-20-30)24(2)22-43(9,53-14)39(58-41-35(47)31(46(11)12)21-25(3)54-41)27(5)36(28(6)40(50)56-32)57-33-23-42(8,52-13)38(49)29(7)55-33/h16-20,24-29,31-33,35-39,41,47-49,51H,15,21-23H2,1-14H3/b45-34+/t24-,25-,26+,27+,28-,29+,31+,32?,33+,35-,36?,37-,38+,39-,41+,42-,43-,44-/m1/s1
InChIKeyDQRXQSFYASUUML-CHALLOJCSA-N
XLogP5.02
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.14
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
N-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11S,12S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino]-2-phenylacetamide
CID 144781796
(3R,4R,5S,6S,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 124744628
(3R,4S,5S,6R,7R,9S,11S,12R,13S,14S)-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-oxacyclotetradecane-2,10-dione
CID 22726642
trans-(7R,13S)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 71296890
(3R,4S,5S,6R,7R,9R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58593560
(3R,4S,6R,7R,9R,11R,12R,13S,14R)-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-oxacyclotetradecane-2,10-dione
CID 87259944
(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
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 123156990
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[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)(OC)C[C@@H](C)/C(=N\Sc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (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?
The InChIKey is DQRXQSFYASUUML-CHALLOJCSA-N. The full InChI is InChI=1S/C44H74N2O12S/c1-15-32-44(10,51)37(48)26(4)34(45-59-30-19-17-16-18-20-30)24(2)22-43(9,53-14)39(58-41-35(47)31(46(11)12)21-25(3)54-41)27(5)36(28(6)40(50)56-32)57-33-23-42(8,52-13)38(49)29(7)55-33/h16-20,24-29,31-33,35-39,41,47-49,51H,15,21-23H2,1-14H3/b45-34+/t24-,25-,26+,27+,28-,29+,31+,32?,33+,35-,36?,37-,38+,39-,41+,42-,43-,44-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 855.14 g/mol, XLogP of 5.02, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177465703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).