[(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate

C32H45NO5 — CID 163068425

IUPAC[(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate
SMILESC[C@H]1CC[C@H]2N(C1)C[C@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@@H](OC(=O)c6ccco6)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O
InChIInChI=1S/C32H45NO5/c1-18-6-9-29-32(3,36)24-8-7-20-21(23(24)17-33(29)16-18)14-25-22(20)15-27(34)26-13-19(10-11-31(25,26)2)38-30(35)28-5-4-12-37-28/h4-5,12,18-26,29,36H,6-11,13-17H2,1-3H3/t18-,19-,20-,21+,22+,23-,24-,25+,26-,29+,31+,32-/m0/s1
InChIKeyQDRWJGGEHHAYQU-JPRKBZMHSA-N
MW523.71 g/mol
LogP5.34
Rot. Bonds2

About [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate

[(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate (PubChem CID 163068425) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate
PubChem CID163068425
Molecular FormulaC32H45NO5
Molecular Weight523.71 g/mol
Exact Mass523.33
IUPAC Name[(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate
SMILESC[C@H]1CC[C@H]2N(C1)C[C@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@@H](OC(=O)c6ccco6)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O
InChIInChI=1S/C32H45NO5/c1-18-6-9-29-32(3,36)24-8-7-20-21(23(24)17-33(29)16-18)14-25-22(20)15-27(34)26-13-19(10-11-31(25,26)2)38-30(35)28-5-4-12-37-28/h4-5,12,18-26,29,36H,6-11,13-17H2,1-3H3/t18-,19-,20-,21+,22+,23-,24-,25+,26-,29+,31+,32-/m0/s1
InChIKeyQDRWJGGEHHAYQU-JPRKBZMHSA-N
XLogP5.34
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate with MolForge

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Related Compounds

[(1R,2S,6S,9S,10S,11R,14S,15S,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
CID 124746344
[(1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
CID 14240932
(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-20-chloro-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 98047543
(1R,2S,6S,9S,10R,11S,14R,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 12993509
(1S,2R,6R,9R,10R,11S,14R,15R,18R,20R,23S,24R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 154827818
(1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 98481046
(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one chloride
CID 53352516
(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one;hydrochloride
CID 24761498
(1R,2S,6S,9S,10S,11S,14S,15S,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione
CID 10342495
(1R,2S,6R,9S,10S,11S,14S,15R,18S,23R,24S)-10-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-dione
CID 98345289
(1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 124605114
(1R,2S,6R,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 124894171

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate?
The IUPAC name of [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate (CID 163068425) is [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate.
What is the SMILES notation for [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate?
The canonical SMILES for [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate is C[C@H]1CC[C@H]2N(C1)C[C@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@@H](OC(=O)c6ccco6)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O.
What is the InChIKey of [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate?
The InChIKey is QDRWJGGEHHAYQU-JPRKBZMHSA-N. The full InChI is InChI=1S/C32H45NO5/c1-18-6-9-29-32(3,36)24-8-7-20-21(23(24)17-33(29)16-18)14-25-22(20)15-27(34)26-13-19(10-11-31(25,26)2)38-30(35)28-5-4-12-37-28/h4-5,12,18-26,29,36H,6-11,13-17H2,1-3H3/t18-,19-,20-,21+,22+,23-,24-,25+,26-,29+,31+,32-/m0/s1.
What are the key properties of [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate?
[(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate has a molecular weight of 523.71 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R,10S,11S,14R,15R,18R,20S,23R,24R)-10-hydroxy-6,10,23-trimethyl-17-oxo-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] furan-2-carboxylate is sourced from PubChem (CID 163068425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).