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

C24H38N2O4 — CID 142962766

IUPAC1-[(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
SMILESCC.[H]/N=C/C1=C(N)C=C2CCC3C(C(O)CC4(C)C3CC[C@]4(O)C(=O)CO)C2(C)C1
InChIInChI=1S/C22H32N2O4.C2H6/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;1-2/h7,10,14-15,17,19,23,25-26,28H,3-6,8-9,11,24H2,1-2H3;1-2H3/b23-10+;/t14?,15?,17?,19?,20?,21?,22-;/m0./s1
InChIKeyTXKLXFGDHBSKGZ-XVQAQJCVSA-N
MW418.58 g/mol
LogP2.71
Rot. Bonds3

About 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

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 (PubChem CID 142962766) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID142962766
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name1-[(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
SMILESCC.[H]/N=C/C1=C(N)C=C2CCC3C(C(O)CC4(C)C3CC[C@]4(O)C(=O)CO)C2(C)C1
InChIInChI=1S/C22H32N2O4.C2H6/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;1-2/h7,10,14-15,17,19,23,25-26,28H,3-6,8-9,11,24H2,1-2H3;1-2H3/b23-10+;/t14?,15?,17?,19?,20?,21?,22-;/m0./s1
InChIKeyTXKLXFGDHBSKGZ-XVQAQJCVSA-N
XLogP2.71
TPSA127.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;guanidine
CID 70152290
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
acetic acid;bis((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one)
CID 68514284
1-amino-2-methylpropan-2-ol;copper;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174921190
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 66615675
(8S,9S,10R,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46856319
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;2-hydroxypropanoic acid
CID 66881911
(8S,9S,10R,11S,13S,14S,17R)-1,1,2,2-tetradeuterio-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 91030610
CID 54517873
CID 54517873

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.[H]/N=C/C1=C(N)C=C2CCC3C(C(O)CC4(C)C3CC[C@]4(O)C(=O)CO)C2(C)C1.
What is the InChIKey of 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?
The InChIKey is TXKLXFGDHBSKGZ-XVQAQJCVSA-N. The full InChI is InChI=1S/C22H32N2O4.C2H6/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;1-2/h7,10,14-15,17,19,23,25-26,28H,3-6,8-9,11,24H2,1-2H3;1-2H3/b23-10+;/t14?,15?,17?,19?,20?,21?,22-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 418.58 g/mol, XLogP of 2.71, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142962766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).