(5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione

C35H60N2O8 — CID 10532137

IUPAC(5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCOCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
InChIInChI=1S/C35H60N2O8/c1-9-31-24(4)18-22(2)10-11-29(38)23(3)19-27(12-13-37-14-16-42-17-15-37)34(26(6)30(39)21-32(40)44-31)45-35-33(41)28(36(7)8)20-25(5)43-35/h10-11,18,23-28,30-31,33-35,39,41H,9,12-17,19-21H2,1-8H3/b11-10+,22-18+/t23-,24+,25-,26+,27+,28+,30?,31-,33-,34-,35+/m1/s1
InChIKeyXDCMQTFTCYZOSU-GMSKGLBDSA-N
MW636.87 g/mol
LogP3.59
Rot. Bonds7

About (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione

(5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 10532137) has the molecular formula C35H60N2O8 and a molecular weight of 636.87 g/mol. Its IUPAC name is (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID10532137
Molecular FormulaC35H60N2O8
Molecular Weight636.87 g/mol
Exact Mass636.43
IUPAC Name(5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCOCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
InChIInChI=1S/C35H60N2O8/c1-9-31-24(4)18-22(2)10-11-29(38)23(3)19-27(12-13-37-14-16-42-17-15-37)34(26(6)30(39)21-32(40)44-31)45-35-33(41)28(36(7)8)20-25(5)43-35/h10-11,18,23-28,30-31,33-35,39,41H,9,12-17,19-21H2,1-8H3/b11-10+,22-18+/t23-,24+,25-,26+,27+,28+,30?,31-,33-,34-,35+/m1/s1
InChIKeyXDCMQTFTCYZOSU-GMSKGLBDSA-N
XLogP3.59
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.87
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 10532137) is (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCOCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C.
What is the InChIKey of (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is XDCMQTFTCYZOSU-GMSKGLBDSA-N. The full InChI is InChI=1S/C35H60N2O8/c1-9-31-24(4)18-22(2)10-11-29(38)23(3)19-27(12-13-37-14-16-42-17-15-37)34(26(6)30(39)21-32(40)44-31)45-35-33(41)28(36(7)8)20-25(5)43-35/h10-11,18,23-28,30-31,33-35,39,41H,9,12-17,19-21H2,1-8H3/b11-10+,22-18+/t23-,24+,25-,26+,27+,28+,30?,31-,33-,34-,35+/m1/s1.
What are the key properties of (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 636.87 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-7-(2-morpholin-4-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 10532137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).