(1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol

C26H41NO2 — CID 162928076

IUPAC(1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
SMILESC[C@H]1CC[C@H]2[C@@H](O)[C@H]3CC[C@H]4[C@H](C[C@@H]5[C@@H]4CC=C4C[C@@H](O)CC[C@@]45C)[C@H]3CN2C1
InChIInChI=1S/C26H41NO2/c1-15-3-8-24-25(29)20-7-6-18-19-5-4-16-11-17(28)9-10-26(16,2)23(19)12-21(18)22(20)14-27(24)13-15/h4,15,17-25,28-29H,3,5-14H2,1-2H3/t15-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-/m0/s1
InChIKeyVJYPILHMXGYWKP-JHKNHVMRSA-N
MW399.62 g/mol
LogP4.24
Rot. Bonds

About (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol

(1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol (PubChem CID 162928076) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol.

Molecular Properties

Compound Name(1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
PubChem CID162928076
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name(1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
SMILESC[C@H]1CC[C@H]2[C@@H](O)[C@H]3CC[C@H]4[C@H](C[C@@H]5[C@@H]4CC=C4C[C@@H](O)CC[C@@]45C)[C@H]3CN2C1
InChIInChI=1S/C26H41NO2/c1-15-3-8-24-25(29)20-7-6-18-19-5-4-16-11-17(28)9-10-26(16,2)23(19)12-21(18)22(20)14-27(24)13-15/h4,15,17-25,28-29H,3,5-14H2,1-2H3/t15-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-/m0/s1
InChIKeyVJYPILHMXGYWKP-JHKNHVMRSA-N
XLogP4.24
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol with MolForge

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Related Compounds

(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
(1R,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
CID 162940928
6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
CID 162964702
(1S,2R,7S,10S,11R,13R,14S,15R,16R,17S,20R,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene-7,13-diol
CID 3246286
(1S,2R,7S,10R,11S,13S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene-7,13-diol;hydroiodide
CID 91799747
(3S,8R,9S,10R,13R,14S,16S,17R)-17-[(1S)-1-[(2S,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 162884845
(1S,2R,7S,10R,11R,14S,15S,16S,17R,20S,23R)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
CID 638273
(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
CID 20849218
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol?
The IUPAC name of (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol (CID 162928076) is (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol.
What is the SMILES notation for (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol?
The canonical SMILES for (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol is C[C@H]1CC[C@H]2[C@@H](O)[C@H]3CC[C@H]4[C@H](C[C@@H]5[C@@H]4CC=C4C[C@@H](O)CC[C@@]45C)[C@H]3CN2C1.
What is the InChIKey of (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol?
The InChIKey is VJYPILHMXGYWKP-JHKNHVMRSA-N. The full InChI is InChI=1S/C26H41NO2/c1-15-3-8-24-25(29)20-7-6-18-19-5-4-16-11-17(28)9-10-26(16,2)23(19)12-21(18)22(20)14-27(24)13-15/h4,15,17-25,28-29H,3,5-14H2,1-2H3/t15-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-/m0/s1.
What are the key properties of (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol?
(1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol has a molecular weight of 399.62 g/mol, XLogP of 4.24, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,9S,10S,11S,14R,15R,20S,23R,24R)-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol is sourced from PubChem (CID 162928076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).