(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate

C22H33N3O3 — CID 91310588

IUPAC(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate
SMILESCC12CCC(=O)CC1=CCC1C2CCC2(C)C(OC(=O)CN=C(N)N)CCC12
InChIInChI=1S/C22H33N3O3/c1-21-9-7-14(26)11-13(21)3-4-15-16-5-6-18(22(16,2)10-8-17(15)21)28-19(27)12-25-20(23)24/h3,15-18H,4-12H2,1-2H3,(H4,23,24,25)
InChIKeyPYXIAWJWLFEFPS-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.70
Rot. Bonds3

About (10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate

(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate (PubChem CID 91310588) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Name(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate
PubChem CID91310588
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate
SMILESCC12CCC(=O)CC1=CCC1C2CCC2(C)C(OC(=O)CN=C(N)N)CCC12
InChIInChI=1S/C22H33N3O3/c1-21-9-7-14(26)11-13(21)3-4-15-16-5-6-18(22(16,2)10-8-17(15)21)28-19(27)12-25-20(23)24/h3,15-18H,4-12H2,1-2H3,(H4,23,24,25)
InChIKeyPYXIAWJWLFEFPS-UHFFFAOYSA-N
XLogP2.70
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide
CID 10257494
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-oxiran-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 102011611
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 54414146
[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 124899343
ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 91508744
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163135633
[(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] hydrogen carbonate
CID 69035325
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496
2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile
CID 91245244
10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163014763

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate?
The IUPAC name of (10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate (CID 91310588) is (10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for (10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate?
The canonical SMILES for (10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate is CC12CCC(=O)CC1=CCC1C2CCC2(C)C(OC(=O)CN=C(N)N)CCC12.
What is the InChIKey of (10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate?
The InChIKey is PYXIAWJWLFEFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-21-9-7-14(26)11-13(21)3-4-15-16-5-6-18(22(16,2)10-8-17(15)21)28-19(27)12-25-20(23)24/h3,15-18H,4-12H2,1-2H3,(H4,23,24,25).
What are the key properties of (10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate?
(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate has a molecular weight of 387.52 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 91310588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).