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

C28H47NO — CID 86280675

IUPAC(8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=[N+](\C)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47NO/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29(6)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h18-20,23-26H,7-17H2,1-6H3/b29-22+/t20-,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyHGVZAIPGWNYAPW-BARRXVKMSA-N
MW413.69 g/mol
LogP7.61
Rot. Bonds5

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

(8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide (PubChem CID 86280675) has the molecular formula C28H47NO and a molecular weight of 413.69 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-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,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide
PubChem CID86280675
Molecular FormulaC28H47NO
Molecular Weight413.69 g/mol
Exact Mass413.37
IUPAC Name(8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=[N+](\C)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47NO/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29(6)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h18-20,23-26H,7-17H2,1-6H3/b29-22+/t20-,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyHGVZAIPGWNYAPW-BARRXVKMSA-N
XLogP7.61
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-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,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-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,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide (CID 86280675) is (8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-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,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-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,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide is CC(C)CCC[C@@H](C)[C@H]1CC[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,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide?
The InChIKey is HGVZAIPGWNYAPW-BARRXVKMSA-N. The full InChI is InChI=1S/C28H47NO/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29(6)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h18-20,23-26H,7-17H2,1-6H3/b29-22+/t20-,23+,24-,25+,26+,27+,28-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide?
(8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-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 7.61, 5 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,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine oxide is sourced from PubChem (CID 86280675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).