(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione

C46H85NO13Si2 — CID 59982906

IUPAC(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione
SMILESC#CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O[Si](C)(C)C)C(C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C46H85NO13Si2/c1-21-23-53-45(10)25-27(3)36(48)29(5)39(49)46(11,51)34(22-2)56-42(50)31(7)37(57-35-26-44(9,52-14)41(32(8)55-35)60-62(18,19)20)30(6)40(45)58-43-38(59-61(15,16)17)33(47(12)13)24-28(4)54-43/h1,27-35,37-41,43,49,51H,22-26H2,2-20H3/t27-,28-,29+,30+,31-,32?,33+,34-,35?,37+,38-,39-,40-,41?,43+,44?,45-,46-/m1/s1
InChIKeyPAGXRODNTCAUOB-FHOOGPJFSA-N
MW916.35 g/mol
LogP6.16
Rot. Bonds13

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione (PubChem CID 59982906) has the molecular formula C46H85NO13Si2 and a molecular weight of 916.35 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione
PubChem CID59982906
Molecular FormulaC46H85NO13Si2
Molecular Weight916.35 g/mol
Exact Mass915.56
IUPAC Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione
SMILESC#CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O[Si](C)(C)C)C(C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C46H85NO13Si2/c1-21-23-53-45(10)25-27(3)36(48)29(5)39(49)46(11,51)34(22-2)56-42(50)31(7)37(57-35-26-44(9,52-14)41(32(8)55-35)60-62(18,19)20)30(6)40(45)58-43-38(59-61(15,16)17)33(47(12)13)24-28(4)54-43/h1,27-35,37-41,43,49,51H,22-26H2,2-20H3/t27-,28-,29+,30+,31-,32?,33+,34-,35?,37+,38-,39-,40-,41?,43+,44?,45-,46-/m1/s1
InChIKeyPAGXRODNTCAUOB-FHOOGPJFSA-N
XLogP6.16
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.35
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 59982871
(3R,4S,5S,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(1-propan-2-yloxycyclohexyl)oxyimino-7-prop-2-ynoxy-oxacyclotetradecan-2-one
CID 23232149
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 44542862
(3S,5R,6S,7S,9S,10E,11R,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 133109016
(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 11018387
(3R,4S,5S,6R,9S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one
CID 90869256
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-10-(2-methoxypropan-2-yloxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 125121368
2-[[(3R,5S,6R,7R,9R,11R,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-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-7-yl]oxy]acetonitrile
CID 177399044
(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,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
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,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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione (CID 59982906) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione is C#CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O[Si](C)(C)C)C(C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O[Si](C)(C)C.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione?
The InChIKey is PAGXRODNTCAUOB-FHOOGPJFSA-N. The full InChI is InChI=1S/C46H85NO13Si2/c1-21-23-53-45(10)25-27(3)36(48)29(5)39(49)46(11,51)34(22-2)56-42(50)31(7)37(57-35-26-44(9,52-14)41(32(8)55-35)60-62(18,19)20)30(6)40(45)58-43-38(59-61(15,16)17)33(47(12)13)24-28(4)54-43/h1,27-35,37-41,43,49,51H,22-26H2,2-20H3/t27-,28-,29+,30+,31-,32?,33+,34-,35?,37+,38-,39-,40-,41?,43+,44?,45-,46-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione has a molecular weight of 916.35 g/mol, XLogP of 6.16, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7-prop-2-ynoxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59982906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).