(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

C25H38N2O3 — CID 123619457

IUPAC(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
SMILESC[C@]12CCC(NOC3CCCC3N)=CC1CC(C=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H38N2O3/c1-24-10-8-17(27-30-21-5-3-4-20(21)26)13-16(24)12-15(14-28)23-18-6-7-22(29)25(18,2)11-9-19(23)24/h13-16,18-21,23,27H,3-12,26H2,1-2H3/t15?,16?,18-,19-,20?,21?,23-,24-,25-/m0/s1
InChIKeyXEAGZMVJQWHYKR-RYOXTNIDSA-N
MW414.59 g/mol
LogP3.92
Rot. Bonds4

About (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

(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 (PubChem CID 123619457) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123619457
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name(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
SMILESC[C@]12CCC(NOC3CCCC3N)=CC1CC(C=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H38N2O3/c1-24-10-8-17(27-30-21-5-3-4-20(21)26)13-16(24)12-15(14-28)23-18-6-7-22(29)25(18,2)11-9-19(23)24/h13-16,18-21,23,27H,3-12,26H2,1-2H3/t15?,16?,18-,19-,20?,21?,23-,24-,25-/m0/s1
InChIKeyXEAGZMVJQWHYKR-RYOXTNIDSA-N
XLogP3.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde
CID 87654039
(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
(3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24783343
(6S,8R,9S,10S,13S,14S)-3-(2-aminocyclopentyl)oxyimino-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709864
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
(8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123479609
(7R,8R,9S,10S,13S,14S)-7-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69008524
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(NOC3CCCC3N)=CC1CC(C=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is XEAGZMVJQWHYKR-RYOXTNIDSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-24-10-8-17(27-30-21-5-3-4-20(21)26)13-16(24)12-15(14-28)23-18-6-7-22(29)25(18,2)11-9-19(23)24/h13-16,18-21,23,27H,3-12,26H2,1-2H3/t15?,16?,18-,19-,20?,21?,23-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.59 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123619457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).