(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

C27H43NO2 — CID 3246286

IUPAC(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
SMILESC[C@@H]1CC[C@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@@]6(C)[C@@H]5C[C@@H](O)[C@]34C)N2C1
InChIInChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18+,19-,20-,21+,22+,23+,24-,25+,26-,27-/m1/s1
InChIKeyAANKDJLVHZQCFG-CSJJXXCMSA-N
MW413.65 g/mol
LogP4.63
Rot. Bonds

About (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

(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 (PubChem CID 3246286) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID3246286
Molecular FormulaC27H43NO2
Molecular Weight413.65 g/mol
Exact Mass413.33
IUPAC Name(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
SMILESC[C@@H]1CC[C@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@@]6(C)[C@@H]5C[C@@H](O)[C@]34C)N2C1
InChIInChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18+,19-,20-,21+,22+,23+,24-,25+,26-,27-/m1/s1
InChIKeyAANKDJLVHZQCFG-CSJJXXCMSA-N
XLogP4.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.65
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(10R,14S,16S,20S)-10,14,16,20-tetramethyl-7-propan-2-yloxy-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene
CID 58793767
(1R,2R,4S,5'R,6R,7S,8R,9S,10S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol
CID 162963796
(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
(3S,8R,9S,10R,12S,13S,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
CID 163097420
(3S,8R,9S,10R,12S,13R,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
CID 163038521
(3R,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 57003854
1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol
CID 23833543
(3S,8S,9S,10R,12R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 124903037

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@@]6(C)[C@@H]5C[C@@H](O)[C@]34C)N2C1.
What is the InChIKey of (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?
The InChIKey is AANKDJLVHZQCFG-CSJJXXCMSA-N. The full InChI is InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18+,19-,20-,21+,22+,23+,24-,25+,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.65 g/mol, XLogP of 4.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 3246286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).