(8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C23H38N2O2 — CID 123541210

IUPAC(8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCNCCONC1=CC2CC(C)[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C23H38N2O2/c1-15-13-16-14-17(25-27-12-11-24-4)7-9-22(16,2)19-8-10-23(3)18(21(15)19)5-6-20(23)26/h14-16,18-19,21,24-25H,5-13H2,1-4H3/t15?,16?,18-,19+,21-,22-,23-/m0/s1
InChIKeyWCIQWFBGEUYBFT-AKDLIYAESA-N
MW374.57 g/mol
LogP4.08
Rot. Bonds5

About (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123541210) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID123541210
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name(8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCNCCONC1=CC2CC(C)[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C23H38N2O2/c1-15-13-16-14-17(25-27-12-11-24-4)7-9-22(16,2)19-8-10-23(3)18(21(15)19)5-6-20(23)26/h14-16,18-19,21,24-25H,5-13H2,1-4H3/t15?,16?,18-,19+,21-,22-,23-/m0/s1
InChIKeyWCIQWFBGEUYBFT-AKDLIYAESA-N
XLogP4.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-7-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123423309
(7R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyamino)-7-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123224038
(6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123319589
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-6,10,13-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123922406
(8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123857777
(8R,9R,10R,13S,14S)-7-(methoxymethyl)-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 91482242
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514
(8R,9S,10R,13S,14S)-3-[(2-aminocyclopentyl)oxyamino]-10,13-dimethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbaldehyde
CID 123619457
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbaldehyde
CID 91076898
N-[[(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-10,13-dimethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl]methyl]formamide
CID 123472079
(7R,8R,9S,10S,13S,14S)-3-(2-aminopropoxyimino)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 140562274
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 123541210) is (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CNCCONC1=CC2CC(C)[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is WCIQWFBGEUYBFT-AKDLIYAESA-N. The full InChI is InChI=1S/C23H38N2O2/c1-15-13-16-14-17(25-27-12-11-24-4)7-9-22(16,2)19-8-10-23(3)18(21(15)19)5-6-20(23)26/h14-16,18-19,21,24-25H,5-13H2,1-4H3/t15?,16?,18-,19+,21-,22-,23-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 374.57 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-7,10,13-trimethyl-3-[2-(methylamino)ethoxyamino]-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123541210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).