[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate

C32H53NO5 — CID 58469870

IUPAC[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate
SMILESCNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C32H53NO5/c1-17(2)24(38-27(36)33-8)19-15-18(3)23-25(37-19)26(35)30(7)21-10-9-20-28(4,5)22(34)11-12-31(20)16-32(21,31)14-13-29(23,30)6/h17-26,34-35H,9-16H2,1-8H3,(H,33,36)/t18-,19?,20+,21?,22+,23+,24-,25?,26+,29-,30-,31-,32+/m1/s1
InChIKeyLGNPDPKHGNJIAC-JUYAMDAFSA-N
MW531.78 g/mol
LogP5.54
Rot. Bonds3

About [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate

[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate (PubChem CID 58469870) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate
PubChem CID58469870
Molecular FormulaC32H53NO5
Molecular Weight531.78 g/mol
Exact Mass531.39
IUPAC Name[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate
SMILESCNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C32H53NO5/c1-17(2)24(38-27(36)33-8)19-15-18(3)23-25(37-19)26(35)30(7)21-10-9-20-28(4,5)22(34)11-12-31(20)16-32(21,31)14-13-29(23,30)6/h17-26,34-35H,9-16H2,1-8H3,(H,33,36)/t18-,19?,20+,21?,22+,23+,24-,25?,26+,29-,30-,31-,32+/m1/s1
InChIKeyLGNPDPKHGNJIAC-JUYAMDAFSA-N
XLogP5.54
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate with MolForge

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Related Compounds

[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-carbamoyloxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate
CID 71287540
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate
CID 58469084
(4R,5S,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 59361383
(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-8-(1-hydroxy-2,2-dimethylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58468728
[8-[1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
CID 76796402
(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58901560
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8-carboxylic acid
CID 71287472
[(1S,4R,5R,6R,11R,12S,16R,18S)-8-[(1R)-1-carbamoyloxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
CID 89434699
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-carbamoyloxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
CID 58469652
(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfanylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58469863
[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate
CID 71287492
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
CID 58469107

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate?
The IUPAC name of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate (CID 58469870) is [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate.
What is the SMILES notation for [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate?
The canonical SMILES for [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate is CNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate?
The InChIKey is LGNPDPKHGNJIAC-JUYAMDAFSA-N. The full InChI is InChI=1S/C32H53NO5/c1-17(2)24(38-27(36)33-8)19-15-18(3)23-25(37-19)26(35)30(7)21-10-9-20-28(4,5)22(34)11-12-31(20)16-32(21,31)14-13-29(23,30)6/h17-26,34-35H,9-16H2,1-8H3,(H,33,36)/t18-,19?,20+,21?,22+,23+,24-,25?,26+,29-,30-,31-,32+/m1/s1.
What are the key properties of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate?
[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate has a molecular weight of 531.78 g/mol, XLogP of 5.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-methylcarbamate is sourced from PubChem (CID 58469870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).