(2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one

C46H76N2O12S2 — CID 11286043

IUPAC(2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one
SMILESCC[C@@H]1C(=O)[C@H](C)[C@@H](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\OC2Sc3ccccc3S2)[C@H](C)[C@@H](O)C[C@]1(C)O
InChIInChI=1S/C46H76N2O12S2/c1-15-30-37(50)27(5)39(58-35-23-45(9,54-13)40(52)29(7)57-35)28(6)41(59-42-38(51)31(48(11)12)20-25(3)56-42)46(10,55-14)21-24(2)36(26(4)32(49)22-44(30,8)53)47-60-43-61-33-18-16-17-19-34(33)62-43/h16-19,24-32,35,38-43,49,51-53H,15,20-23H2,1-14H3/b47-36+/t24-,25-,26-,27+,28+,29+,30-,31+,32+,35+,38-,39-,40+,41-,42-,44+,45-,46-/m1/s1
InChIKeyAASSEWIDXXXMFX-XHOGJWQCSA-N
MW913.25 g/mol
LogP6.09
Rot. Bonds10

About (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one

(2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one (PubChem CID 11286043) has the molecular formula C46H76N2O12S2 and a molecular weight of 913.25 g/mol. Its IUPAC name is (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one.

Molecular Properties

Compound Name(2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one
PubChem CID11286043
Molecular FormulaC46H76N2O12S2
Molecular Weight913.25 g/mol
Exact Mass912.48
IUPAC Name(2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one
SMILESCC[C@@H]1C(=O)[C@H](C)[C@@H](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\OC2Sc3ccccc3S2)[C@H](C)[C@@H](O)C[C@]1(C)O
InChIInChI=1S/C46H76N2O12S2/c1-15-30-37(50)27(5)39(58-35-23-45(9,54-13)40(52)29(7)57-35)28(6)41(59-42-38(51)31(48(11)12)20-25(3)56-42)46(10,55-14)21-24(2)36(26(4)32(49)22-44(30,8)53)47-60-43-61-33-18-16-17-19-34(33)62-43/h16-19,24-32,35,38-43,49,51-53H,15,20-23H2,1-14H3/b47-36+/t24-,25-,26-,27+,28+,29+,30-,31+,32+,35+,38-,39-,40+,41-,42-,44+,45-,46-/m1/s1
InChIKeyAASSEWIDXXXMFX-XHOGJWQCSA-N
XLogP6.09
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.25
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one with MolForge

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Related Compounds

(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12-hydroxy-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-oxacyclotetradecan-2-one
CID 10941664
(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
(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
CID 10079377
2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile
CID 10056124
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
(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,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
(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
(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
CID 10463675
(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
methyl 2-[(Z)-[(2R,3S,4R,5S,7R,9R,10R,12S,13R)-10-[(2S,3R,4S,6R)-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]oxyacetate
CID 172928486

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one?
The IUPAC name of (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one (CID 11286043) is (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one.
What is the SMILES notation for (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one?
The canonical SMILES for (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one is CC[C@@H]1C(=O)[C@H](C)[C@@H](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\OC2Sc3ccccc3S2)[C@H](C)[C@@H](O)C[C@]1(C)O.
What is the InChIKey of (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one?
The InChIKey is AASSEWIDXXXMFX-XHOGJWQCSA-N. The full InChI is InChI=1S/C46H76N2O12S2/c1-15-30-37(50)27(5)39(58-35-23-45(9,54-13)40(52)29(7)57-35)28(6)41(59-42-38(51)31(48(11)12)20-25(3)56-42)46(10,55-14)21-24(2)36(26(4)32(49)22-44(30,8)53)47-60-43-61-33-18-16-17-19-34(33)62-43/h16-19,24-32,35,38-43,49,51-53H,15,20-23H2,1-14H3/b47-36+/t24-,25-,26-,27+,28+,29+,30-,31+,32+,35+,38-,39-,40+,41-,42-,44+,45-,46-/m1/s1.
What are the key properties of (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one?
(2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one has a molecular weight of 913.25 g/mol, XLogP of 6.09, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,6S,7E,8R,10R,11R,12S,13S,14R)-7-(1,3-benzodithiol-2-yloxyimino)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,6,8,10,12,14-hexamethylcyclotetradecan-1-one is sourced from PubChem (CID 11286043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).