(8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one

C22H30N2O4 — CID 142968317

IUPAC(8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one
SMILES[H]/N=C/C1=C(N)C=C2CC[C@@H]3C(C(=O)C[C@@]4(C)C3CC[C@]4(O)C(=O)CO)[C@@]2(C)C1
InChIInChI=1S/C22H30N2O4/c1-20-8-12(10-23)16(24)7-13(20)3-4-14-15-5-6-22(28,18(27)11-25)21(15,2)9-17(26)19(14)20/h7,10,14-15,19,23,25,28H,3-6,8-9,11,24H2,1-2H3/b23-10+/t14-,15?,19?,20-,21-,22-/m0/s1
InChIKeyRSNAVHRRDICIMC-CFGXBDFPSA-N
MW386.49 g/mol
LogP1.89
Rot. Bonds3

About (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one

(8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 142968317) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID142968317
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one
SMILES[H]/N=C/C1=C(N)C=C2CC[C@@H]3C(C(=O)C[C@@]4(C)C3CC[C@]4(O)C(=O)CO)[C@@]2(C)C1
InChIInChI=1S/C22H30N2O4/c1-20-8-12(10-23)16(24)7-13(20)3-4-14-15-5-6-22(28,18(27)11-25)21(15,2)9-17(26)19(14)20/h7,10,14-15,19,23,25,28H,3-6,8-9,11,24H2,1-2H3/b23-10+/t14-,15?,19?,20-,21-,22-/m0/s1
InChIKeyRSNAVHRRDICIMC-CFGXBDFPSA-N
XLogP1.89
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

1-[(17R)-3-amino-11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone;ethane
CID 142962766
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;sulfuric acid
CID 67204498
(8S,9S,10R,13S,14S,17R)-1,2-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 91927779
(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one
CID 142968697
sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22875424
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-11-one
CID 155137459
disodium;butanedioate;(8R,9R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 67336107

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one (CID 142968317) is (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one is [H]/N=C/C1=C(N)C=C2CC[C@@H]3C(C(=O)C[C@@]4(C)C3CC[C@]4(O)C(=O)CO)[C@@]2(C)C1.
What is the InChIKey of (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is RSNAVHRRDICIMC-CFGXBDFPSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-20-8-12(10-23)16(24)7-13(20)3-4-14-15-5-6-22(28,18(27)11-25)21(15,2)9-17(26)19(14)20/h7,10,14-15,19,23,25,28H,3-6,8-9,11,24H2,1-2H3/b23-10+/t14-,15?,19?,20-,21-,22-/m0/s1.
What are the key properties of (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one?
(8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 386.49 g/mol, XLogP of 1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 142968317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).