(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

C36H63NO7 — CID 24828245

IUPAC(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
SMILESCCCC[C@H](C[C@@H]1CC[C@H]([C@@H](C)[C@@H]2OC(=O)[C@@H](C)[C@H]3CC[C@@H](C[C@H](CCC)OC(=O)[C@H](C)[C@H]4CC[C@H](O4)[C@H]2C)O3)O1)N(C)C
InChIInChI=1S/C36H63NO7/c1-9-11-13-26(37(7)8)20-28-14-16-30(40-28)22(3)34-23(4)31-18-19-33(43-31)25(6)35(38)42-27(12-10-2)21-29-15-17-32(41-29)24(5)36(39)44-34/h22-34H,9-21H2,1-8H3/t22-,23-,24+,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+/m1/s1
InChIKeyPFUDFEPIBLWGOE-SSCWAGTBSA-N
MW621.90 g/mol
LogP6.71
Rot. Bonds10

About (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

(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 (PubChem CID 24828245) 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,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.

Molecular Properties

Compound Name(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
PubChem CID24828245
Molecular FormulaC36H63NO7
Molecular Weight621.90 g/mol
Exact Mass621.46
IUPAC Name(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
SMILESCCCC[C@H](C[C@@H]1CC[C@H]([C@@H](C)[C@@H]2OC(=O)[C@@H](C)[C@H]3CC[C@@H](C[C@H](CCC)OC(=O)[C@H](C)[C@H]4CC[C@H](O4)[C@H]2C)O3)O1)N(C)C
InChIInChI=1S/C36H63NO7/c1-9-11-13-26(37(7)8)20-28-14-16-30(40-28)22(3)34-23(4)31-18-19-33(43-31)25(6)35(38)42-27(12-10-2)21-29-15-17-32(41-29)24(5)36(39)44-34/h22-34H,9-21H2,1-8H3/t22-,23-,24+,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+/m1/s1
InChIKeyPFUDFEPIBLWGOE-SSCWAGTBSA-N
XLogP6.71
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.90
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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
(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
(1R,2S,5R,7R,10R,11S,14R,16R,19R,20R,23R,25R,28R,29S,32R,34R)-2,5,11,14,20,23,29,32-octamethyl-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 124604967
(1S,2S,5R,7R,10S,11R,14S,16R,19S,20S,23R,25R)-2,5,11,14,20,23-hexamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
CID 135756030
(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
3-propan-2-yl-6-propyloxan-2-one
CID 121443902
(1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-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 59163278
6-butyl-3-[1-(4-methylcyclohexyl)ethyl]oxan-2-one
CID 70805862
N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine
CID 19003491

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](C[C@@H]1CC[C@H]([C@@H](C)[C@@H]2OC(=O)[C@@H](C)[C@H]3CC[C@@H](C[C@H](CCC)OC(=O)[C@H](C)[C@H]4CC[C@H](O4)[C@H]2C)O3)O1)N(C)C.
What is the InChIKey of (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?
The InChIKey is PFUDFEPIBLWGOE-SSCWAGTBSA-N. The full InChI is InChI=1S/C36H63NO7/c1-9-11-13-26(37(7)8)20-28-14-16-30(40-28)22(3)34-23(4)31-18-19-33(43-31)25(6)35(38)42-27(12-10-2)21-29-15-17-32(41-29)24(5)36(39)44-34/h22-34H,9-21H2,1-8H3/t22-,23-,24+,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.90 g/mol, XLogP of 6.71, 10 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,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 is sourced from PubChem (CID 24828245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).