(1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione

C33H55NO10 — CID 71066149

IUPAC(1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(=O)CO[C@@](C)(C[C@@H](C)C3OC1(C)C(=O)C3C)[C@H](O[C@@H]1O[C@H](C)[C@@H](C)[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C33H55NO10/c1-12-23-33(9)28(37)18(4)26(44-33)16(2)13-32(8)29(43-31-25(36)24(34(10)11)17(3)21(7)41-31)19(5)27(20(6)30(38)42-23)39-14-22(35)15-40-32/h16-21,23-27,29,31,36H,12-15H2,1-11H3/t16-,17-,18?,19+,20-,21-,23-,24+,25-,26?,27+,29-,31+,32+,33?/m1/s1
InChIKeyPCIYKENSFWRPFR-WJBPLPNESA-N
MW625.80 g/mol
LogP2.78
Rot. Bonds4

About (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione

(1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione (PubChem CID 71066149) has the molecular formula C33H55NO10 and a molecular weight of 625.80 g/mol. Its IUPAC name is (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione.

Molecular Properties

Compound Name(1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione
PubChem CID71066149
Molecular FormulaC33H55NO10
Molecular Weight625.80 g/mol
Exact Mass625.38
IUPAC Name(1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(=O)CO[C@@](C)(C[C@@H](C)C3OC1(C)C(=O)C3C)[C@H](O[C@@H]1O[C@H](C)[C@@H](C)[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C33H55NO10/c1-12-23-33(9)28(37)18(4)26(44-33)16(2)13-32(8)29(43-31-25(36)24(34(10)11)17(3)21(7)41-31)19(5)27(20(6)30(38)42-23)39-14-22(35)15-40-32/h16-21,23-27,29,31,36H,12-15H2,1-11H3/t16-,17-,18?,19+,20-,21-,23-,24+,25-,26?,27+,29-,31+,32+,33?/m1/s1
InChIKeyPCIYKENSFWRPFR-WJBPLPNESA-N
XLogP2.78
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione with MolForge

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Related Compounds

(1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione
CID 24889032
(1S,2R,5R,6S,7R,8S,10R,12R,18S,19R)-19-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,10,12,18-heptamethyl-4,13,17-trioxabicyclo[10.5.2]nonadecane-3,15-dione
CID 58655292
(1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[2-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione
CID 24888860
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate
CID 24890915
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate
CID 24889205
(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,13-dione
CID 58618519
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11549370
(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-9-(4-phenylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23267503
(1R,3R,8R,11R,12S,15E,18R,19R)-15-[[6-(6-amino-2-pyridinyl)-3-pyridinyl]methoxyimino]-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-6-hydroxy-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-10-one
CID 24888345
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate
CID 11377565
(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23281792
(2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 16661119

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione?
The IUPAC name of (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione (CID 71066149) is (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione.
What is the SMILES notation for (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione?
The canonical SMILES for (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(=O)CO[C@@](C)(C[C@@H](C)C3OC1(C)C(=O)C3C)[C@H](O[C@@H]1O[C@H](C)[C@@H](C)[C@H](N(C)C)[C@H]1O)[C@H]2C.
What is the InChIKey of (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione?
The InChIKey is PCIYKENSFWRPFR-WJBPLPNESA-N. The full InChI is InChI=1S/C33H55NO10/c1-12-23-33(9)28(37)18(4)26(44-33)16(2)13-32(8)29(43-31-25(36)24(34(10)11)17(3)21(7)41-31)19(5)27(20(6)30(38)42-23)39-14-22(35)15-40-32/h16-21,23-27,29,31,36H,12-15H2,1-11H3/t16-,17-,18?,19+,20-,21-,23-,24+,25-,26?,27+,29-,31+,32+,33?/m1/s1.
What are the key properties of (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione?
(1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione has a molecular weight of 625.80 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,11R,12S,18R,19S)-18-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10,15-trione is sourced from PubChem (CID 71066149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).