(1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane

C27H45N — CID 57297449

IUPAC(1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane
SMILESC[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CCC4CCCC[C@@]45C)[C@@H]3CN2C1
InChIInChI=1S/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19?,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1
InChIKeyGRTNBDIOACKBEA-SBGCFCCXSA-N
MW383.66 g/mol
LogP6.62
Rot. Bonds

About (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane

(1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane (PubChem CID 57297449) has the molecular formula C27H45N and a molecular weight of 383.66 g/mol. Its IUPAC name is (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane.

Molecular Properties

Compound Name(1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane
PubChem CID57297449
Molecular FormulaC27H45N
Molecular Weight383.66 g/mol
Exact Mass383.36
IUPAC Name(1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane
SMILESC[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CCC4CCCC[C@@]45C)[C@@H]3CN2C1
InChIInChI=1S/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19?,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1
InChIKeyGRTNBDIOACKBEA-SBGCFCCXSA-N
XLogP6.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane with MolForge

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Related Compounds

(1S,2S,6R,9R,10R,11R,14S,15R,17S,18S,20S,23S,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 124837846
(1R,2S,6S,9S,10S,11S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 10364556
(1R,2S,6S,9R,10R,11S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 163069640
(1R,2S,9R,10S,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 101189432
(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,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,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
CID 176519975
(1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol
CID 162976863
6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
CID 162964702
(1R,2S,6R,9S,10R,11S,14S,15S,18S,20S,23R,24S)-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 56955257
19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol
CID 3806085
(8R,9S,10S,13S,14S,17S)-10,13,16-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 148919156

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane?
The IUPAC name of (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane (CID 57297449) is (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane.
What is the SMILES notation for (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane?
The canonical SMILES for (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane is C[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CCC4CCCC[C@@]45C)[C@@H]3CN2C1.
What is the InChIKey of (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane?
The InChIKey is GRTNBDIOACKBEA-SBGCFCCXSA-N. The full InChI is InChI=1S/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19?,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1.
What are the key properties of (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane?
(1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane has a molecular weight of 383.66 g/mol, XLogP of 6.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9S,10R,11S,14S,15S,23S,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane is sourced from PubChem (CID 57297449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).