(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

C25H44N2O3 — CID 91587321

IUPAC(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
SMILESCCC(CC=NOCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CCC3CC(O)CC[C@@]32C)C1=O
InChIInChI=1S/C25H44N2O3/c1-6-18(11-14-26-30-16-15-27(4)5)25(3)13-10-22-21(23(25)29)8-7-19-17-20(28)9-12-24(19,22)2/h14,18-22,28H,6-13,15-17H2,1-5H3/t18?,19?,20?,21-,22+,24+,25-/m1/s1
InChIKeyDUBHNQVGESAENE-OWWTZKGDSA-N
MW420.64 g/mol
LogP4.53
Rot. Bonds8

About (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

(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 (PubChem CID 91587321) has the molecular formula C25H44N2O3 and a molecular weight of 420.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91587321
Molecular FormulaC25H44N2O3
Molecular Weight420.64 g/mol
Exact Mass420.34
IUPAC Name(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
SMILESCCC(CC=NOCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CCC3CC(O)CC[C@@]32C)C1=O
InChIInChI=1S/C25H44N2O3/c1-6-18(11-14-26-30-16-15-27(4)5)25(3)13-10-22-21(23(25)29)8-7-19-17-20(28)9-12-24(19,22)2/h14,18-22,28H,6-13,15-17H2,1-5H3/t18?,19?,20?,21-,22+,24+,25-/m1/s1
InChIKeyDUBHNQVGESAENE-OWWTZKGDSA-N
XLogP4.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 54.53
H-Bond Donors ≤ 51
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'}

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Related Compounds

(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
(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
(5S,17E)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 117066244
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride
CID 54603452
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(E)-3-(dimethylamino)propoxyiminomethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 10812101
(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
(8R,9R,10S,13R,14R)-17-[2-(dimethylamino)ethoxyamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 57206198
(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
(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
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyethoxy)-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 15407917
(3E,10S,13S,17S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 88898284

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC=NOCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CCC3CC(O)CC[C@@]32C)C1=O.
What is the InChIKey of (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?
The InChIKey is DUBHNQVGESAENE-OWWTZKGDSA-N. The full InChI is InChI=1S/C25H44N2O3/c1-6-18(11-14-26-30-16-15-27(4)5)25(3)13-10-22-21(23(25)29)8-7-19-17-20(28)9-12-24(19,22)2/h14,18-22,28H,6-13,15-17H2,1-5H3/t18?,19?,20?,21-,22+,24+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.64 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91587321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).