(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C22H36N2O3 — CID 87710172

IUPAC(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(N)CO/N=C1/CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(O)C1
InChIInChI=1S/C22H36N2O3/c1-14(23)13-27-24-15-6-10-21(3)18-8-9-20(2)17(4-5-19(20)25)16(18)7-11-22(21,26)12-15/h14,16-18,26H,4-13,23H2,1-3H3/b24-15-/t14?,16-,17-,18-,20-,21+,22+/m0/s1
InChIKeyAKDYWIWTQXHOGE-NHLQNKOKSA-N
MW376.54 g/mol
LogP3.43
Rot. Bonds3

About (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 87710172) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID87710172
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(N)CO/N=C1/CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(O)C1
InChIInChI=1S/C22H36N2O3/c1-14(23)13-27-24-15-6-10-21(3)18-8-9-20(2)17(4-5-19(20)25)16(18)7-11-22(21,26)12-15/h14,16-18,26H,4-13,23H2,1-3H3/b24-15-/t14?,16-,17-,18-,20-,21+,22+/m0/s1
InChIKeyAKDYWIWTQXHOGE-NHLQNKOKSA-N
XLogP3.43
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(5S,8R,9R,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173215050
(3Z,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-6,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87709506
(5S,8R,9S,10R,13R,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 140562277
(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87709576
(3Z,5S,8R,9S,10R,13S,14S)-3-[(2S)-2-aminopropoxy]imino-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 44577933
(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101488154
(3Z,5R,6E,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725209
(5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol
CID 123877999
(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
(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-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 140562244
(5S,6S,8R,9S,10R,13S,14S)-5-hydroxy-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87709567
(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87710002

Frequently Asked Questions

What is the IUPAC name of (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 87710172) is (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC(N)CO/N=C1/CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(O)C1.
What is the InChIKey of (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is AKDYWIWTQXHOGE-NHLQNKOKSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-14(23)13-27-24-15-6-10-21(3)18-8-9-20(2)17(4-5-19(20)25)16(18)7-11-22(21,26)12-15/h14,16-18,26H,4-13,23H2,1-3H3/b24-15-/t14?,16-,17-,18-,20-,21+,22+/m0/s1.
What are the key properties of (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 376.54 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 87710172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).