(1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol

C17H28OSe — CID 122361348

IUPAC(1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol
SMILESC[C@]12C[Se]C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C17H28OSe/c1-16-8-7-14-12(13(16)5-6-15(16)18)4-3-11-9-19-10-17(11,14)2/h11-15,18H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16-,17-/m0/s1
InChIKeyFAGQITFREZZGBE-TYXVVTFGSA-N
MW327.37 g/mol
LogP3.76
Rot. Bonds

About (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol

(1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol (PubChem CID 122361348) has the molecular formula C17H28OSe and a molecular weight of 327.37 g/mol. Its IUPAC name is (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol.

Molecular Properties

Compound Name(1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol
PubChem CID122361348
Molecular FormulaC17H28OSe
Molecular Weight327.37 g/mol
Exact Mass328.13
IUPAC Name(1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol
SMILESC[C@]12C[Se]C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C17H28OSe/c1-16-8-7-14-12(13(16)5-6-15(16)18)4-3-11-9-19-10-17(11,14)2/h11-15,18H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16-,17-/m0/s1
InChIKeyFAGQITFREZZGBE-TYXVVTFGSA-N
XLogP3.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol with MolForge

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Related Compounds

(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(3R,5R,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 99574477
(3S,5S,8S,9R,10S,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900061
(5S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 117066476

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol?
The IUPAC name of (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol (CID 122361348) is (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol.
What is the SMILES notation for (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol?
The canonical SMILES for (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol is C[C@]12C[Se]C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol?
The InChIKey is FAGQITFREZZGBE-TYXVVTFGSA-N. The full InChI is InChI=1S/C17H28OSe/c1-16-8-7-14-12(13(16)5-6-15(16)18)4-3-11-9-19-10-17(11,14)2/h11-15,18H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16-,17-/m0/s1.
What are the key properties of (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol?
(1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol has a molecular weight of 327.37 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol is sourced from PubChem (CID 122361348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).