(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

C22H36N2O3 — CID 123423309

IUPAC(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
SMILESC[C@]12CCC(NOCCN)=CC1CC(CO)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H36N2O3/c1-21-7-5-16(24-27-10-9-23)12-15(21)11-14(13-25)20-17-3-4-19(26)22(17,2)8-6-18(20)21/h12,14-15,17-18,20,24-25H,3-11,13,23H2,1-2H3/t14?,15?,17-,18+,20-,21-,22-/m0/s1
InChIKeyDYOPVZWWEPMWQO-LDKWLYCPSA-N
MW376.54 g/mol
LogP2.79
Rot. Bonds5

About (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

(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 (PubChem CID 123423309) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123423309
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name(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
SMILESC[C@]12CCC(NOCCN)=CC1CC(CO)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H36N2O3/c1-21-7-5-16(24-27-10-9-23)12-15(21)11-14(13-25)20-17-3-4-19(26)22(17,2)8-6-18(20)21/h12,14-15,17-18,20,24-25H,3-11,13,23H2,1-2H3/t14?,15?,17-,18+,20-,21-,22-/m0/s1
InChIKeyDYOPVZWWEPMWQO-LDKWLYCPSA-N
XLogP2.79
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-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 with MolForge

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Related Compounds

(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,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
(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)-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
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
(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)-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,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
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-4-ethyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 91444456
(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709852
(3Z,6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709851

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(NOCCN)=CC1CC(CO)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is DYOPVZWWEPMWQO-LDKWLYCPSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-21-7-5-16(24-27-10-9-23)12-15(21)11-14(13-25)20-17-3-4-19(26)22(17,2)8-6-18(20)21/h12,14-15,17-18,20,24-25H,3-11,13,23H2,1-2H3/t14?,15?,17-,18+,20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.54 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123423309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).