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

C22H26O3 — CID 93339054

IUPAC[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1ccc2c(c1)C[C@H](C)C1=C2CC[C@]2(C)C1=CC[C@@H]2OC(C)=O
InChIInChI=1S/C22H26O3/c1-13-11-15-12-16(24-4)5-6-17(15)18-9-10-22(3)19(21(13)18)7-8-20(22)25-14(2)23/h5-7,12-13,20H,8-11H2,1-4H3/t13-,20-,22+/m0/s1
InChIKeyVNZLWPUSAJFFMR-DLQQFWPKSA-N
MW338.45 g/mol
LogP4.70
Rot. Bonds2

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

[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 93339054) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID93339054
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1ccc2c(c1)C[C@H](C)C1=C2CC[C@]2(C)C1=CC[C@@H]2OC(C)=O
InChIInChI=1S/C22H26O3/c1-13-11-15-12-16(24-4)5-6-17(15)18-9-10-22(3)19(21(13)18)7-8-20(22)25-14(2)23/h5-7,12-13,20H,8-11H2,1-4H3/t13-,20-,22+/m0/s1
InChIKeyVNZLWPUSAJFFMR-DLQQFWPKSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(7S,13R,17S)-3-methoxy-7,13-dimethyl-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
[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 1258673
(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
[(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
(5S,11S)-2,8-dimethoxy-5,11-dimethyl-5,6,11,12-tetrahydrochrysene
CID 10543706
(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
CID 95562562
(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
CID 5255817
[(13R,17S)-3-acetyloxy-13-ethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654441
[(1R,2S,4R,6S,7R,10S)-14-methoxy-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trien-6-yl] acetate
CID 102001644
[(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 71619118

Frequently Asked Questions

What is the IUPAC name of [(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 93339054) is [(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is COc1ccc2c(c1)C[C@H](C)C1=C2CC[C@]2(C)C1=CC[C@@H]2OC(C)=O.
What is the InChIKey of [(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is VNZLWPUSAJFFMR-DLQQFWPKSA-N. The full InChI is InChI=1S/C22H26O3/c1-13-11-15-12-16(24-4)5-6-17(15)18-9-10-22(3)19(21(13)18)7-8-20(22)25-14(2)23/h5-7,12-13,20H,8-11H2,1-4H3/t13-,20-,22+/m0/s1.
What are the key properties of [(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 338.45 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 93339054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).