[(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea

C22H31N3O4S — CID 54611260

IUPAC[(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea
SMILESCC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)/C(CO)=N/NC(N)=S
InChIInChI=1S/C22H31N3O4S/c1-20-7-5-13(27)9-12(20)3-4-14-15-6-8-22(29,17(11-26)24-25-19(23)30)21(15,2)10-16(28)18(14)20/h9,14-15,18,26,29H,3-8,10-11H2,1-2H3,(H3,23,25,30)/b24-17+
InChIKeyHZHPHOSIVXPAOR-JJIBRWJFSA-N
MW433.57 g/mol
LogP1.61
Rot. Bonds3

About [(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea

[(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea (PubChem CID 54611260) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is [(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea
PubChem CID54611260
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name[(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea
SMILESCC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)/C(CO)=N/NC(N)=S
InChIInChI=1S/C22H31N3O4S/c1-20-7-5-13(27)9-12(20)3-4-14-15-6-8-22(29,17(11-26)24-25-19(23)30)21(15,2)10-16(28)18(14)20/h9,14-15,18,26,29H,3-8,10-11H2,1-2H3,(H3,23,25,30)/b24-17+
InChIKeyHZHPHOSIVXPAOR-JJIBRWJFSA-N
XLogP1.61
TPSA125.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(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
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70621348
O-methyl [2-[(8S,9R,10R,13S,14R,17R)-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]sulfanylmethanethioate
CID 25423458
[(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 134990877
[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)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 13367714
[2-[(10R,13S,17R)-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] dihydrogen phosphate
CID 57252732
[2-[(8S,9S,10R,13S,14S,17R)-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] 4-aminobutanoate
CID 171573351
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 162944268

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea?
The IUPAC name of [(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea (CID 54611260) is [(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea.
What is the SMILES notation for [(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea?
The canonical SMILES for [(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea is CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)/C(CO)=N/NC(N)=S.
What is the InChIKey of [(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea?
The InChIKey is HZHPHOSIVXPAOR-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-20-7-5-13(27)9-12(20)3-4-14-15-6-8-22(29,17(11-26)24-25-19(23)30)21(15,2)10-16(28)18(14)20/h9,14-15,18,26,29H,3-8,10-11H2,1-2H3,(H3,23,25,30)/b24-17+.
What are the key properties of [(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea?
[(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea has a molecular weight of 433.57 g/mol, XLogP of 1.61, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea is sourced from PubChem (CID 54611260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).