[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate

C21H24O3 — CID 7366945

IUPAC[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1ccc2c3c(ccc2c1)[C@H]1CC[C@@H](OC(C)=O)[C@@]1(C)CC3
InChIInChI=1S/C21H24O3/c1-13(22)24-20-9-8-19-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h4-7,12,19-20H,8-11H2,1-3H3/t19-,20-,21+/m1/s1
InChIKeyJCRFIZBVXKZZHN-NJYVYQBISA-N
MW324.42 g/mol
LogP4.61
Rot. Bonds2

About [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate

[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 7366945) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID7366945
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1ccc2c3c(ccc2c1)[C@H]1CC[C@@H](OC(C)=O)[C@@]1(C)CC3
InChIInChI=1S/C21H24O3/c1-13(22)24-20-9-8-19-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h4-7,12,19-20H,8-11H2,1-3H3/t19-,20-,21+/m1/s1
InChIKeyJCRFIZBVXKZZHN-NJYVYQBISA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11439167
(13R,14R,17S)-3-methoxy-13,17-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene
CID 95564593
[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate
CID 23267703
8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one
CID 626328
(13-methyl-3-oxo-2,4,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 20625345
(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 20625354
(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CID 22295889
[(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate
CID 71586796
1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 22808921
[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11749824
[(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22809878
lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate
CID 134982320

Frequently Asked Questions

What is the IUPAC name of [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 7366945) is [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is COc1ccc2c3c(ccc2c1)[C@H]1CC[C@@H](OC(C)=O)[C@@]1(C)CC3.
What is the InChIKey of [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is JCRFIZBVXKZZHN-NJYVYQBISA-N. The full InChI is InChI=1S/C21H24O3/c1-13(22)24-20-9-8-19-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h4-7,12,19-20H,8-11H2,1-3H3/t19-,20-,21+/m1/s1.
What are the key properties of [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 324.42 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 7366945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).