(1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol

C20H33NO — CID 166655628

IUPAC(1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol
SMILES[H]/N=C1/CC[C@@]23CC[C@@H](C)[C@@](C)(CC[C@@](C)(C=C)[C@@H](O)[C@@H]2C)[C@H]13
InChIInChI=1S/C20H33NO/c1-6-18(4)11-12-19(5)13(2)7-9-20(14(3)17(18)22)10-8-15(21)16(19)20/h6,13-14,16-17,21-22H,1,7-12H2,2-5H3/b21-15-/t13-,14+,16+,17+,18-,19-,20+/m1/s1
InChIKeyDNLOMJXCXYPMFF-SBSSETLZSA-N
MW303.49 g/mol
LogP4.82
Rot. Bonds1

About (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol

(1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol (PubChem CID 166655628) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol.

Molecular Properties

Compound Name(1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol
PubChem CID166655628
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name(1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol
SMILES[H]/N=C1/CC[C@@]23CC[C@@H](C)[C@@](C)(CC[C@@](C)(C=C)[C@@H](O)[C@@H]2C)[C@H]13
InChIInChI=1S/C20H33NO/c1-6-18(4)11-12-19(5)13(2)7-9-20(14(3)17(18)22)10-8-15(21)16(19)20/h6,13-14,16-17,21-22H,1,7-12H2,2-5H3/b21-15-/t13-,14+,16+,17+,18-,19-,20+/m1/s1
InChIKeyDNLOMJXCXYPMFF-SBSSETLZSA-N
XLogP4.82
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol with MolForge

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Related Compounds

(1S,2S,3S,4S,6R,7R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 156676433
(1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol
CID 172942953
(1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one
CID 89358679
(1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione
CID 164710685
[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
(1S,2S,3S,4R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 70992287
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione
CID 177444012
(2R,3S,4S,6R,7R,14R)-4-ethenyl-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 59804762

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol?
The IUPAC name of (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol (CID 166655628) is (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol.
What is the SMILES notation for (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol?
The canonical SMILES for (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol is [H]/N=C1/CC[C@@]23CC[C@@H](C)[C@@](C)(CC[C@@](C)(C=C)[C@@H](O)[C@@H]2C)[C@H]13.
What is the InChIKey of (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol?
The InChIKey is DNLOMJXCXYPMFF-SBSSETLZSA-N. The full InChI is InChI=1S/C20H33NO/c1-6-18(4)11-12-19(5)13(2)7-9-20(14(3)17(18)22)10-8-15(21)16(19)20/h6,13-14,16-17,21-22H,1,7-12H2,2-5H3/b21-15-/t13-,14+,16+,17+,18-,19-,20+/m1/s1.
What are the key properties of (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol?
(1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol has a molecular weight of 303.49 g/mol, XLogP of 4.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,7R,8S,14R)-4-ethenyl-9-imino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-ol is sourced from PubChem (CID 166655628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).