[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate

C21H24O3 — CID 1258673

IUPAC[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C1=CC[C@H]2OC(C)=O
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/h5,7-8,12,20H,4,6,9-11H2,1-3H3/t20-,21+/m1/s1
InChIKeySQVFNNNOBSYIMJ-RTWAWAEBSA-N
MW324.42 g/mol
LogP4.46
Rot. Bonds2

About [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate

[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 1258673) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID1258673
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C1=CC[C@H]2OC(C)=O
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/h5,7-8,12,20H,4,6,9-11H2,1-3H3/t20-,21+/m1/s1
InChIKeySQVFNNNOBSYIMJ-RTWAWAEBSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 2983398
[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1380998
[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 93339054
(7-methoxy-4,11a-dimethyl-2,4,10,11-tetrahydro-1H-indeno[4,5-c]chromen-1-yl) acetate
CID 2983984
[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1256888
[(13R,17S)-3-acetyloxy-13-ethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654441
(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
CID 5255817
(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 15713345
[(2S,4S,6R,7S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraenyl] acetate
CID 15454765
(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 1259524
(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
CID 95562562
(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene
CID 101362702

Frequently Asked Questions

What is the IUPAC name of [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 1258673) is [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C1=CC[C@H]2OC(C)=O.
What is the InChIKey of [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is SQVFNNNOBSYIMJ-RTWAWAEBSA-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/h5,7-8,12,20H,4,6,9-11H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 324.42 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 1258673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).