(2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate

C71H124N6O9 — CID 142966588

IUPAC(2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate
SMILESC=C(CC[C@@](C)(O)C(O)C(C)C)C(C)[C@@H](O[C@H]1CC(C)[C@@H](OCC)C(C)O1)[C@H](C)[C@@H](OC1CC(N(C)C)CC(C)O1)[C@](C)(C#N)C[C@@H](C)CC.CC.CC.[H]/N=c1/c(C(=O)OCCN2CCCC2)cn(C2CC2)c2ccc(NCCCCCC=C)cc12
InChIInChI=1S/C41H76N2O7.C26H36N4O2.2C2H6/c1-16-26(5)23-40(12,24-42)39(50-35-22-33(43(14)15)21-29(8)47-35)31(10)37(49-34-20-28(7)36(46-17-2)32(11)48-34)30(9)27(6)18-19-41(13,45)38(44)25(3)4;1-2-3-4-5-6-13-28-20-9-12-24-22(18-20)25(27)23(19-30(24)21-10-11-21)26(31)32-17-16-29-14-7-8-15-29;2*1-2/h25-26,28-39,44-45H,6,16-23H2,1-5,7-15H3;2,9,12,18-19,21,27-28H,1,3-8,10-11,13-17H2;2*1-2H3/b;27-25+;;/t26-,28?,29?,30?,31-,32?,33?,34-,35?,36+,37+,38?,39+,40-,41+;;;/m0.../s1
InChIKeyMRLXXMHLGGOCFZ-HJQSAFFCSA-N
MW1205.81 g/mol
LogP14.65
Rot. Bonds32

About (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate

(2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate (PubChem CID 142966588) has the molecular formula C71H124N6O9 and a molecular weight of 1205.81 g/mol. Its IUPAC name is (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate.

Molecular Properties

Compound Name(2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate
PubChem CID142966588
Molecular FormulaC71H124N6O9
Molecular Weight1205.81 g/mol
Exact Mass1204.94
IUPAC Name(2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate
SMILESC=C(CC[C@@](C)(O)C(O)C(C)C)C(C)[C@@H](O[C@H]1CC(C)[C@@H](OCC)C(C)O1)[C@H](C)[C@@H](OC1CC(N(C)C)CC(C)O1)[C@](C)(C#N)C[C@@H](C)CC.CC.CC.[H]/N=c1/c(C(=O)OCCN2CCCC2)cn(C2CC2)c2ccc(NCCCCCC=C)cc12
InChIInChI=1S/C41H76N2O7.C26H36N4O2.2C2H6/c1-16-26(5)23-40(12,24-42)39(50-35-22-33(43(14)15)21-29(8)47-35)31(10)37(49-34-20-28(7)36(46-17-2)32(11)48-34)30(9)27(6)18-19-41(13,45)38(44)25(3)4;1-2-3-4-5-6-13-28-20-9-12-24-22(18-20)25(27)23(19-30(24)21-10-11-21)26(31)32-17-16-29-14-7-8-15-29;2*1-2/h25-26,28-39,44-45H,6,16-23H2,1-5,7-15H3;2,9,12,18-19,21,27-28H,1,3-8,10-11,13-17H2;2*1-2H3/b;27-25+;;/t26-,28?,29?,30?,31-,32?,33?,34-,35?,36+,37+,38?,39+,40-,41+;;;/m0.../s1
InChIKeyMRLXXMHLGGOCFZ-HJQSAFFCSA-N
XLogP14.65
TPSA183.99 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.81
LogP ≤ 514.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate?
The IUPAC name of (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate (CID 142966588) is (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate.
What is the SMILES notation for (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate?
The canonical SMILES for (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate is C=C(CC[C@@](C)(O)C(O)C(C)C)C(C)[C@@H](O[C@H]1CC(C)[C@@H](OCC)C(C)O1)[C@H](C)[C@@H](OC1CC(N(C)C)CC(C)O1)[C@](C)(C#N)C[C@@H](C)CC.CC.CC.[H]/N=c1/c(C(=O)OCCN2CCCC2)cn(C2CC2)c2ccc(NCCCCCC=C)cc12.
What is the InChIKey of (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate?
The InChIKey is MRLXXMHLGGOCFZ-HJQSAFFCSA-N. The full InChI is InChI=1S/C41H76N2O7.C26H36N4O2.2C2H6/c1-16-26(5)23-40(12,24-42)39(50-35-22-33(43(14)15)21-29(8)47-35)31(10)37(49-34-20-28(7)36(46-17-2)32(11)48-34)30(9)27(6)18-19-41(13,45)38(44)25(3)4;1-2-3-4-5-6-13-28-20-9-12-24-22(18-20)25(27)23(19-30(24)21-10-11-21)26(31)32-17-16-29-14-7-8-15-29;2*1-2/h25-26,28-39,44-45H,6,16-23H2,1-5,7-15H3;2,9,12,18-19,21,27-28H,1,3-8,10-11,13-17H2;2*1-2H3/b;27-25+;;/t26-,28?,29?,30?,31-,32?,33?,34-,35?,36+,37+,38?,39+,40-,41+;;;/m0.../s1.
What are the key properties of (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate?
(2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate has a molecular weight of 1205.81 g/mol, XLogP of 14.65, 32 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,10R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-[(2R,5R)-5-ethoxy-4,6-dimethyloxan-2-yl]oxy-10,11-dihydroxy-2,4,6,10,12-pentamethyl-2-[(2S)-2-methylbutyl]-7-methylidenetridecanenitrile;ethane;2-pyrrolidin-1-ylethyl 1-cyclopropyl-6-(hept-6-enylamino)-4-iminoquinoline-3-carboxylate is sourced from PubChem (CID 142966588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).