(8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide

C28H47NO — CID 134872239

IUPAC(8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide
SMILESCCCCCCCCC1CC[C@H]2[C@@H]3CCC4=C/C(=[N+](/C)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47NO/c1-5-6-7-8-9-10-11-21-13-15-25-24-14-12-22-20-23(29(4)30)16-18-28(22,3)26(24)17-19-27(21,25)2/h20-21,24-26H,5-19H2,1-4H3/b29-23-/t21?,24-,25-,26-,27+,28-/m0/s1
InChIKeyDUZKWISLRSVCJN-CTVZRLMZSA-N
MW413.69 g/mol
LogP7.90
Rot. Bonds7

About (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide

(8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide (PubChem CID 134872239) has the molecular formula C28H47NO and a molecular weight of 413.69 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide
PubChem CID134872239
Molecular FormulaC28H47NO
Molecular Weight413.69 g/mol
Exact Mass413.37
IUPAC Name(8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide
SMILESCCCCCCCCC1CC[C@H]2[C@@H]3CCC4=C/C(=[N+](/C)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47NO/c1-5-6-7-8-9-10-11-21-13-15-25-24-14-12-22-20-23(29(4)30)16-18-28(22,3)26(24)17-19-27(21,25)2/h20-21,24-26H,5-19H2,1-4H3/b29-23-/t21?,24-,25-,26-,27+,28-/m0/s1
InChIKeyDUZKWISLRSVCJN-CTVZRLMZSA-N
XLogP7.90
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide?
The IUPAC name of (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide (CID 134872239) is (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide.
What is the SMILES notation for (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide?
The canonical SMILES for (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide is CCCCCCCCC1CC[C@H]2[C@@H]3CCC4=C/C(=[N+](/C)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide?
The InChIKey is DUZKWISLRSVCJN-CTVZRLMZSA-N. The full InChI is InChI=1S/C28H47NO/c1-5-6-7-8-9-10-11-21-13-15-25-24-14-12-22-20-23(29(4)30)16-18-28(22,3)26(24)17-19-27(21,25)2/h20-21,24-26H,5-19H2,1-4H3/b29-23-/t21?,24-,25-,26-,27+,28-/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide?
(8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide has a molecular weight of 413.69 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S)-N,10,13-trimethyl-17-octyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide is sourced from PubChem (CID 134872239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).