(1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

C27H43NO4 — CID 124839494

IUPAC(1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
SMILESC[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@@]45C)[C@@H]3C[N@+]2([O-])C1
InChIInChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16+,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-,28+/m0/s1
InChIKeyRTQDXHMAHWNJLQ-FKAHYCTHSA-N
MW445.64 g/mol
LogP3.90
Rot. Bonds

About (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

(1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (PubChem CID 124839494) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.

Molecular Properties

Compound Name(1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
PubChem CID124839494
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name(1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
SMILESC[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@@]45C)[C@@H]3C[N@+]2([O-])C1
InChIInChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16+,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-,28+/m0/s1
InChIKeyRTQDXHMAHWNJLQ-FKAHYCTHSA-N
XLogP3.90
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one with MolForge

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Related Compounds

(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,6R,9S,10R,11R,14S,15S,18S,20S,23R,24R)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 162943675
(1R,2R,6R,9R,10R,11S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 162943680
(1R,2R,6S,9R,10S,11R,14R,15S,18S,20S,23R,24R)-10-hydroxy-6,10,20,23-tetramethyl-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 11947436
6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 78173777
(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
(3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one
CID 162984240
[(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
The IUPAC name of (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (CID 124839494) is (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.
What is the SMILES notation for (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
The canonical SMILES for (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is C[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@@]45C)[C@@H]3C[N@+]2([O-])C1.
What is the InChIKey of (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
The InChIKey is RTQDXHMAHWNJLQ-FKAHYCTHSA-N. The full InChI is InChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16+,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-,28+/m0/s1.
What are the key properties of (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?
(1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one has a molecular weight of 445.64 g/mol, XLogP of 3.90, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6S,9S,10S,11S,14S,15S,18S,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is sourced from PubChem (CID 124839494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).