(2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one

C23H40N2O3 — CID 15383577

IUPAC(2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
SMILESCC[C@H](C/C=N/OCCN)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O
InChIInChI=1S/C23H40N2O3/c1-4-16(9-13-25-28-14-12-24)23(3)11-8-20-19(21(23)27)6-5-17-15-18(26)7-10-22(17,20)2/h13,16-20,26H,4-12,14-15,24H2,1-3H3/b25-13+/t16-,17-,18+,19-,20+,22+,23-/m1/s1
InChIKeyLQVQTKIMPALRSS-GDJVTJTBSA-N
MW392.58 g/mol
LogP3.93
Rot. Bonds7

About (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one

(2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one (PubChem CID 15383577) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one.

Molecular Properties

Compound Name(2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
PubChem CID15383577
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name(2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
SMILESCC[C@H](C/C=N/OCCN)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O
InChIInChI=1S/C23H40N2O3/c1-4-16(9-13-25-28-14-12-24)23(3)11-8-20-19(21(23)27)6-5-17-15-18(26)7-10-22(17,20)2/h13,16-20,26H,4-12,14-15,24H2,1-3H3/b25-13+/t16-,17-,18+,19-,20+,22+,23-/m1/s1
InChIKeyLQVQTKIMPALRSS-GDJVTJTBSA-N
XLogP3.93
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one with MolForge

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Related Compounds

(2R,4aS,4bS,10aR)-2-[1-[2-(dimethylamino)ethoxyimino]pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
CID 91587321
(2R,4aS,4bS,7S,8aR,10aR)-2-[(2S,4E)-4-(2-aminoethoxyimino)butan-2-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
CID 11825031
(2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
CID 67574251
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(3Z)-3-(2-aminoethoxyimino)propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70697079
(2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
CID 125028542
(3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
CID 10501426
(3S,10S,13S)-3-(2-aminoethoxyiminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 123607537
(3R,10S,13S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 53481634
2-amino-1-[(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 69048654
3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one
CID 67574839
(3S,5S,8R,9S,10S,13S,14S,17S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102179681
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 129383555

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one?
The IUPAC name of (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one (CID 15383577) is (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one.
What is the SMILES notation for (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one?
The canonical SMILES for (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one is CC[C@H](C/C=N/OCCN)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O.
What is the InChIKey of (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one?
The InChIKey is LQVQTKIMPALRSS-GDJVTJTBSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-4-16(9-13-25-28-14-12-24)23(3)11-8-20-19(21(23)27)6-5-17-15-18(26)7-10-22(17,20)2/h13,16-20,26H,4-12,14-15,24H2,1-3H3/b25-13+/t16-,17-,18+,19-,20+,22+,23-/m1/s1.
What are the key properties of (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one?
(2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one has a molecular weight of 392.58 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one is sourced from PubChem (CID 15383577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).