(1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol

C27H43NO3 — CID 125113740

IUPAC(1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol
SMILESC[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@@H]5C[C@@H]6O[C@]67C[C@H](O)CC[C@]7(C)[C@H]5CC[C@]34C)[N@+]2([O-])C1
InChIInChI=1S/C27H43NO3/c1-15-5-6-21-16(2)24-22(28(21,30)14-15)12-20-18-11-23-27(31-23)13-17(29)7-10-26(27,4)19(18)8-9-25(20,24)3/h15-24,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,21-,22+,23+,24-,25+,26-,27-,28+/m1/s1
InChIKeyFKCQUMIOGNNWSW-KKLMKOEJSA-N
MW429.65 g/mol
LogP4.88
Rot. Bonds

About (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol

(1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol (PubChem CID 125113740) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol.

Molecular Properties

Compound Name(1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol
PubChem CID125113740
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name(1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol
SMILESC[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@@H]5C[C@@H]6O[C@]67C[C@H](O)CC[C@]7(C)[C@H]5CC[C@]34C)[N@+]2([O-])C1
InChIInChI=1S/C27H43NO3/c1-15-5-6-21-16(2)24-22(28(21,30)14-15)12-20-18-11-23-27(31-23)13-17(29)7-10-26(27,4)19(18)8-9-25(20,24)3/h15-24,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,21-,22+,23+,24-,25+,26-,27-,28+/m1/s1
InChIKeyFKCQUMIOGNNWSW-KKLMKOEJSA-N
XLogP4.88
TPSA55.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol with MolForge

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Related Compounds

(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 167674349
(1S,2R,5R,7S,9S,11S,12S,15S,16S)-2,16-dimethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-ol
CID 99576205
[2-[(1S,2R,5R,7R,9S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 99601987
1-[(1S,2R,5S,11S,12S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-15-yl]ethanone
CID 6455395
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10549741
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303
(2R,16R)-2,16-dimethyl-15-[(2S)-1-[(2R)-oxiran-2-yl]propan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 59962593
(1S,2R,5S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 6453234
1-[(1S,2S,4R,9S,10S,13S,14R,17S,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 99569603
1-[(1S,2S,4S,9R,10S,13S,14R,17S,19R,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 99568204
1-[(1S,2R,4R,9R,10S,13S,14R,17R,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 124898474

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol?
The IUPAC name of (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol (CID 125113740) is (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol.
What is the SMILES notation for (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol?
The canonical SMILES for (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol is C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@@H]5C[C@@H]6O[C@]67C[C@H](O)CC[C@]7(C)[C@H]5CC[C@]34C)[N@+]2([O-])C1.
What is the InChIKey of (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol?
The InChIKey is FKCQUMIOGNNWSW-KKLMKOEJSA-N. The full InChI is InChI=1S/C27H43NO3/c1-15-5-6-21-16(2)24-22(28(21,30)14-15)12-20-18-11-23-27(31-23)13-17(29)7-10-26(27,4)19(18)8-9-25(20,24)3/h15-24,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,21-,22+,23+,24-,25+,26-,27-,28+/m1/s1.
What are the key properties of (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol?
(1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol has a molecular weight of 429.65 g/mol, XLogP of 4.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,8R,11R,12S,15S,16S,17R,18R,21R,23S,24S)-11,15,17,21-tetramethyl-23-oxido-5-oxa-23-azoniaheptacyclo[13.10.0.02,12.04,6.06,11.016,24.018,23]pentacosan-8-ol is sourced from PubChem (CID 125113740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).