[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C42H72IN3O15 — CID 89244266

IUPAC[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
SMILESCO[C@]1(C)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](I)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCN)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C42H72IN3O15/c1-21-19-40(8,51-13)33(58-37-32(56-27(7)47)28(46(11)12)18-22(2)54-37)24(4)31(57-29-20-41(9,52-14)35(26(6)55-29)53-17-15-16-44)25(5)36(48)60-38(43)42(10)34(59-39(49)61-42)23(3)30(21)45-50/h21-26,28-29,31-35,37-38,50H,15-20,44H2,1-14H3/b45-30+/t21-,22-,23+,24+,25-,26+,28+,29+,31+,32-,33-,34-,35+,37+,38+,40-,41-,42+/m1/s1
InChIKeyGSAARBBUUYSMFW-UHJQRDQFSA-N
MW985.95 g/mol
LogP4.81
Rot. Bonds12

About [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 89244266) has the molecular formula C42H72IN3O15 and a molecular weight of 985.95 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
PubChem CID89244266
Molecular FormulaC42H72IN3O15
Molecular Weight985.95 g/mol
Exact Mass985.40
IUPAC Name[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
SMILESCO[C@]1(C)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](I)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCN)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C42H72IN3O15/c1-21-19-40(8,51-13)33(58-37-32(56-27(7)47)28(46(11)12)18-22(2)54-37)24(4)31(57-29-20-41(9,52-14)35(26(6)55-29)53-17-15-16-44)25(5)36(48)60-38(43)42(10)34(59-39(49)61-42)23(3)30(21)45-50/h21-26,28-29,31-35,37-38,50H,15-20,44H2,1-14H3/b45-30+/t21-,22-,23+,24+,25-,26+,28+,29+,31+,32-,33-,34-,35+,37+,38+,40-,41-,42+/m1/s1
InChIKeyGSAARBBUUYSMFW-UHJQRDQFSA-N
XLogP4.81
TPSA214.59 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.95
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 87083444
[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,12Z,13S,14R)-12-[(2-chlorophenyl)methoxyimino]-6-[(2R,4R,5S,6S)-5-[3-(diethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 123561319
[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 59801547
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11657897
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 23281371
[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] 4-aminobutanoate
CID 11527848
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-ethoxyimino-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 91304160
[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-6-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-carbamoyloxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 59651533
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11520690
(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
[(2R,3S,7R,9R,11S,12S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate
CID 123421153
[(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 177438013

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 89244266) is [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CO[C@]1(C)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](I)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCN)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The InChIKey is GSAARBBUUYSMFW-UHJQRDQFSA-N. The full InChI is InChI=1S/C42H72IN3O15/c1-21-19-40(8,51-13)33(58-37-32(56-27(7)47)28(46(11)12)18-22(2)54-37)24(4)31(57-29-20-41(9,52-14)35(26(6)55-29)53-17-15-16-44)25(5)36(48)60-38(43)42(10)34(59-39(49)61-42)23(3)30(21)45-50/h21-26,28-29,31-35,37-38,50H,15-20,44H2,1-14H3/b45-30+/t21-,22-,23+,24+,25-,26+,28+,29+,31+,32-,33-,34-,35+,37+,38+,40-,41-,42+/m1/s1.
What are the key properties of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 985.95 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[(2R,4R,5S,6S)-5-(3-aminopropoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-hydroxyimino-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 89244266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).