(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

C23H40N2O3 — CID 57206198

IUPAC(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
SMILESCN(C)CCONC1=CC[C@@]2(O)[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H40N2O3/c1-21-10-7-17(26)15-16(21)5-6-19-18(21)8-11-22(2)20(9-12-23(19,22)27)24-28-14-13-25(3)4/h9,16-19,24,26-27H,5-8,10-15H2,1-4H3/t16?,17?,18-,19-,21+,22-,23-/m1/s1
InChIKeyQPFZULMSODRERV-YFUPACIZSA-N
MW392.58 g/mol
LogP3.08
Rot. Bonds5

About (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

(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 (PubChem CID 57206198) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57206198
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name(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
SMILESCN(C)CCONC1=CC[C@@]2(O)[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H40N2O3/c1-21-10-7-17(26)15-16(21)5-6-19-18(21)8-11-22(2)20(9-12-23(19,22)27)24-28-14-13-25(3)4/h9,16-19,24,26-27H,5-8,10-15H2,1-4H3/t16?,17?,18-,19-,21+,22-,23-/m1/s1
InChIKeyQPFZULMSODRERV-YFUPACIZSA-N
XLogP3.08
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.08
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'}

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Related Compounds

(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
(3S,5S,8R,9R,10S,13S,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124507643
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[[2-(dimethylamino)ethoxy-methylamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;oxalic acid
CID 70692993
(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67680344
(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
(8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 67747988
(3S,5R,10S,13R,14S,17S)-10,13-dimethyl-17-(3H-pyrrol-5-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 157478076
(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,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,5S,8S,9S,10S,13S,14R,17S)-17-(dimethylamino)-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 11873436
(3R,5S,8R,9R,10S,13S,14R,17R)-17-[2-hydroxyethyl(methyl)amino]-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 124898982
2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 70047907

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCONC1=CC[C@@]2(O)[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is QPFZULMSODRERV-YFUPACIZSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-21-10-7-17(26)15-16(21)5-6-19-18(21)8-11-22(2)20(9-12-23(19,22)27)24-28-14-13-25(3)4/h9,16-19,24,26-27H,5-8,10-15H2,1-4H3/t16?,17?,18-,19-,21+,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.58 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57206198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).