(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione

C36H63NO7 — CID 11444958

IUPAC(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
SMILESCCC[C@H](C[C@@H]1CC[C@H]([C@@H](C)[C@@H]2OC(=O)[C@@H](C)[C@H]3CC[C@H](O3)[C@@H](C)[C@@H](CCC)OC(=O)[C@H](C)[C@H]3CC[C@H](O3)[C@H]2C)O1)N(C)C
InChIInChI=1S/C36H63NO7/c1-10-12-26(37(8)9)20-27-14-15-30(40-27)22(4)34-23(5)31-17-19-32(42-31)24(6)35(38)43-28(13-11-2)21(3)29-16-18-33(41-29)25(7)36(39)44-34/h21-34H,10-20H2,1-9H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33+,34-/m0/s1
InChIKeyMMFMMXXZYTWNGM-XLNDOJKZSA-N
MW621.90 g/mol
LogP6.57
Rot. Bonds9

About (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione

(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione (PubChem CID 11444958) has the molecular formula C36H63NO7 and a molecular weight of 621.90 g/mol. Its IUPAC name is (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione.

Molecular Properties

Compound Name(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
PubChem CID11444958
Molecular FormulaC36H63NO7
Molecular Weight621.90 g/mol
Exact Mass621.46
IUPAC Name(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
SMILESCCC[C@H](C[C@@H]1CC[C@H]([C@@H](C)[C@@H]2OC(=O)[C@@H](C)[C@H]3CC[C@H](O3)[C@@H](C)[C@@H](CCC)OC(=O)[C@H](C)[C@H]3CC[C@H](O3)[C@H]2C)O1)N(C)C
InChIInChI=1S/C36H63NO7/c1-10-12-26(37(8)9)20-27-14-15-30(40-27)22(4)34-23(5)31-17-19-32(42-31)24(6)35(38)43-28(13-11-2)21(3)29-16-18-33(41-29)25(7)36(39)44-34/h21-34H,10-20H2,1-9H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33+,34-/m0/s1
InChIKeyMMFMMXXZYTWNGM-XLNDOJKZSA-N
XLogP6.57
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.90
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione with MolForge

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Related Compounds

(1R,2R,5S,6R,7S,10R,11S,14R,15R,16S)-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]propyl]-2-ethyl-6,11,15-trimethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
CID 15694393
(1R,2S,5S,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)hexyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
CID 24828245
tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate
CID 135756096
3-propan-2-yl-6-propyloxan-2-one
CID 121443902
5-ethyl-2,11,14,20,29-pentamethyl-23,32-di(propan-2-yl)-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
CID 163056206
(3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
CID 11455373
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 162184369
(1S,2S,5R,7R,10S,11S,14S,16R,19S,20R,23S,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
CID 15975868
(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid
CID 100992278
3-methyl-7-propyloxepan-2-one
CID 25003699
(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
CID 22953358
(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
CID 45096004

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
The IUPAC name of (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione (CID 11444958) is (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione.
What is the SMILES notation for (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
The canonical SMILES for (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione is CCC[C@H](C[C@@H]1CC[C@H]([C@@H](C)[C@@H]2OC(=O)[C@@H](C)[C@H]3CC[C@H](O3)[C@@H](C)[C@@H](CCC)OC(=O)[C@H](C)[C@H]3CC[C@H](O3)[C@H]2C)O1)N(C)C.
What is the InChIKey of (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
The InChIKey is MMFMMXXZYTWNGM-XLNDOJKZSA-N. The full InChI is InChI=1S/C36H63NO7/c1-10-12-26(37(8)9)20-27-14-15-30(40-27)22(4)34-23(5)31-17-19-32(42-31)24(6)35(38)43-28(13-11-2)21(3)29-16-18-33(41-29)25(7)36(39)44-34/h21-34H,10-20H2,1-9H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33+,34-/m0/s1.
What are the key properties of (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione has a molecular weight of 621.90 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione is sourced from PubChem (CID 11444958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).