(1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione

C41H67NO11 — CID 11039960

IUPAC(1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
SMILESCC[C@H]1CCCC(O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C[C@H](O)[C@H]3[C@@H]2CC(=O)O1
InChIInChI=1S/C41H67NO11/c1-10-25-12-11-13-33(53-35-15-14-31(42(5)6)22(3)49-35)21(2)37(45)30-19-28-27-18-26(16-24(27)17-32(43)36(28)29(30)20-34(44)51-25)52-41-40(48-9)39(47-8)38(46-7)23(4)50-41/h19,21-29,31-33,35-36,38-41,43H,10-18,20H2,1-9H3/t21-,22-,23+,24+,25+,26-,27-,28+,29-,31+,32+,33?,35+,36-,38+,39-,40-,41+/m1/s1
InChIKeyZJPCDDSDJIMCBB-MTDWIFESSA-N
MW749.98 g/mol
LogP4.68
Rot. Bonds9

About (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione

(1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione (PubChem CID 11039960) has the molecular formula C41H67NO11 and a molecular weight of 749.98 g/mol. Its IUPAC name is (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione.

Molecular Properties

Compound Name(1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
PubChem CID11039960
Molecular FormulaC41H67NO11
Molecular Weight749.98 g/mol
Exact Mass749.47
IUPAC Name(1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
SMILESCC[C@H]1CCCC(O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C[C@H](O)[C@H]3[C@@H]2CC(=O)O1
InChIInChI=1S/C41H67NO11/c1-10-25-12-11-13-33(53-35-15-14-31(42(5)6)22(3)49-35)21(2)37(45)30-19-28-27-18-26(16-24(27)17-32(43)36(28)29(30)20-34(44)51-25)52-41-40(48-9)39(47-8)38(46-7)23(4)50-41/h19,21-29,31-33,35-36,38-41,43H,10-18,20H2,1-9H3/t21-,22-,23+,24+,25+,26-,27-,28+,29-,31+,32+,33?,35+,36-,38+,39-,40-,41+/m1/s1
InChIKeyZJPCDDSDJIMCBB-MTDWIFESSA-N
XLogP4.68
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.98
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?
The IUPAC name of (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione (CID 11039960) is (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione.
What is the SMILES notation for (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?
The canonical SMILES for (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione is CC[C@H]1CCCC(O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C[C@H](O)[C@H]3[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?
The InChIKey is ZJPCDDSDJIMCBB-MTDWIFESSA-N. The full InChI is InChI=1S/C41H67NO11/c1-10-25-12-11-13-33(53-35-15-14-31(42(5)6)22(3)49-35)21(2)37(45)30-19-28-27-18-26(16-24(27)17-32(43)36(28)29(30)20-34(44)51-25)52-41-40(48-9)39(47-8)38(46-7)23(4)50-41/h19,21-29,31-33,35-36,38-41,43H,10-18,20H2,1-9H3/t21-,22-,23+,24+,25+,26-,27-,28+,29-,31+,32+,33?,35+,36-,38+,39-,40-,41+/m1/s1.
What are the key properties of (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione?
(1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione has a molecular weight of 749.98 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R,7R,9R,10R,14R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-3-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione is sourced from PubChem (CID 11039960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).