(E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine

C21H35NO — CID 172928379

IUPAC(E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine
SMILESCCO/N=C1\CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]12
InChIInChI=1S/C21H35NO/c1-4-23-22-18-11-14-20(2)13-10-17-16(19(18)20)9-8-15-7-5-6-12-21(15,17)3/h15-17,19H,4-14H2,1-3H3/b22-18+/t15-,16-,17+,19-,20-,21+/m1/s1
InChIKeyVVOTWPGHNHMJAW-LFDOHEEQSA-N
MW317.52 g/mol
LogP5.81
Rot. Bonds2

About (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine

(E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine (PubChem CID 172928379) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine.

Molecular Properties

Compound Name(E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine
PubChem CID172928379
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine
SMILESCCO/N=C1\CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]12
InChIInChI=1S/C21H35NO/c1-4-23-22-18-11-14-20(2)13-10-17-16(19(18)20)9-8-15-7-5-6-12-21(15,17)3/h15-17,19H,4-14H2,1-3H3/b22-18+/t15-,16-,17+,19-,20-,21+/m1/s1
InChIKeyVVOTWPGHNHMJAW-LFDOHEEQSA-N
XLogP5.81
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine with MolForge

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Related Compounds

(Z)-[(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 125028783
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;molecular hydrogen
CID 174862929
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
(5R,8R,9S,10S,13S,14S)-15-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154182860
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;methane
CID 159071348
(14S,15R)-10,13,15-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-ol
CID 23738055

Frequently Asked Questions

What is the IUPAC name of (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine?
The IUPAC name of (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine (CID 172928379) is (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine.
What is the SMILES notation for (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine?
The canonical SMILES for (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine is CCO/N=C1\CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]12.
What is the InChIKey of (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine?
The InChIKey is VVOTWPGHNHMJAW-LFDOHEEQSA-N. The full InChI is InChI=1S/C21H35NO/c1-4-23-22-18-11-14-20(2)13-10-17-16(19(18)20)9-8-15-7-5-6-12-21(15,17)3/h15-17,19H,4-14H2,1-3H3/b22-18+/t15-,16-,17+,19-,20-,21+/m1/s1.
What are the key properties of (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine?
(E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine has a molecular weight of 317.52 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine is sourced from PubChem (CID 172928379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).