(2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide

C32H52FN3O10S — CID 10190188

IUPAC(2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O[C@H]2C[C@H](N(C)C)C[C@@H](C)O2)CCCCN(C(=O)NS(=O)(=O)c2ccc(F)cc2)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C32H52FN3O10S/c1-7-28-32(4,41)27(38)19-36(31(40)34-47(42,43)25-13-11-22(33)12-14-25)15-9-8-10-24(18-26(37)21(3)30(39)46-28)45-29-17-23(35(5)6)16-20(2)44-29/h11-14,20-21,23-24,26-29,37-38,41H,7-10,15-19H2,1-6H3,(H,34,40)/t20-,21-,23-,24+,26+,27-,28-,29+,32+/m1/s1
InChIKeyHRDJFUXMSIGNMM-MFCRLYQQSA-N
MW689.84 g/mol
LogP2.37
Rot. Bonds6

About (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide

(2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide (PubChem CID 10190188) has the molecular formula C32H52FN3O10S and a molecular weight of 689.84 g/mol. Its IUPAC name is (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
PubChem CID10190188
Molecular FormulaC32H52FN3O10S
Molecular Weight689.84 g/mol
Exact Mass689.34
IUPAC Name(2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O[C@H]2C[C@H](N(C)C)C[C@@H](C)O2)CCCCN(C(=O)NS(=O)(=O)c2ccc(F)cc2)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C32H52FN3O10S/c1-7-28-32(4,41)27(38)19-36(31(40)34-47(42,43)25-13-11-22(33)12-14-25)15-9-8-10-24(18-26(37)21(3)30(39)46-28)45-29-17-23(35(5)6)16-20(2)44-29/h11-14,20-21,23-24,26-29,37-38,41H,7-10,15-19H2,1-6H3,(H,34,40)/t20-,21-,23-,24+,26+,27-,28-,29+,32+/m1/s1
InChIKeyHRDJFUXMSIGNMM-MFCRLYQQSA-N
XLogP2.37
TPSA175.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
The IUPAC name of (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide (CID 10190188) is (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide.
What is the SMILES notation for (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
The canonical SMILES for (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O[C@H]2C[C@H](N(C)C)C[C@@H](C)O2)CCCCN(C(=O)NS(=O)(=O)c2ccc(F)cc2)C[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
The InChIKey is HRDJFUXMSIGNMM-MFCRLYQQSA-N. The full InChI is InChI=1S/C32H52FN3O10S/c1-7-28-32(4,41)27(38)19-36(31(40)34-47(42,43)25-13-11-22(33)12-14-25)15-9-8-10-24(18-26(37)21(3)30(39)46-28)45-29-17-23(35(5)6)16-20(2)44-29/h11-14,20-21,23-24,26-29,37-38,41H,7-10,15-19H2,1-6H3,(H,34,40)/t20-,21-,23-,24+,26+,27-,28-,29+,32+/m1/s1.
What are the key properties of (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide?
(2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide has a molecular weight of 689.84 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,11S,13S,14R)-11-[(2S,4R,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-N-(4-fluorophenyl)sulfonyl-3,4,13-trihydroxy-3,14-dimethyl-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide is sourced from PubChem (CID 10190188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).