4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C22H33NO2 — CID 19606903

IUPAC4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C(N)=C1CCC1C2CCC2(C)C(OC3CC3)CCC12
InChIInChI=1S/C22H33NO2/c1-21-12-10-18(24)20(23)17(21)6-5-14-15-7-8-19(25-13-3-4-13)22(15,2)11-9-16(14)21/h13-16,19H,3-12,23H2,1-2H3
InChIKeyXJPGFHZJWCSMQE-UHFFFAOYSA-N
MW343.51 g/mol
LogP4.35
Rot. Bonds2

About 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 19606903) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID19606903
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C(N)=C1CCC1C2CCC2(C)C(OC3CC3)CCC12
InChIInChI=1S/C22H33NO2/c1-21-12-10-18(24)20(23)17(21)6-5-14-15-7-8-19(25-13-3-4-13)22(15,2)11-9-16(14)21/h13-16,19H,3-12,23H2,1-2H3
InChIKeyXJPGFHZJWCSMQE-UHFFFAOYSA-N
XLogP4.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 67741026
4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 177352790
(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 15291393
(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-17-(piperidine-1-carbonyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67766911
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
(1S,3aS,3bR,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15541676
(3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
CID 54226140
[(8S,9R,10R,13S,14R,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11911380
[(8R,9S,10R,13S,14S)-4-bromo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213182
(8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57314954
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15291378
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15871104

Frequently Asked Questions

What is the IUPAC name of 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 19606903) is 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC12CCC(=O)C(N)=C1CCC1C2CCC2(C)C(OC3CC3)CCC12.
What is the InChIKey of 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XJPGFHZJWCSMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-21-12-10-18(24)20(23)17(21)6-5-14-15-7-8-19(25-13-3-4-13)22(15,2)11-9-16(14)21/h13-16,19H,3-12,23H2,1-2H3.
What are the key properties of 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 343.51 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 19606903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).