[(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

C22H26O3 — CID 15454765

IUPAC[(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
SMILESCOc1ccc2c(c1)CCC1=C2CC[C@]2(C)[C@H](OC(C)=O)C[C@@H]3C[C@@]132
InChIInChI=1S/C22H26O3/c1-13(23)25-20-11-15-12-22(15)19-7-4-14-10-16(24-3)5-6-17(14)18(19)8-9-21(20,22)2/h5-6,10,15,20H,4,7-9,11-12H2,1-3H3/t15-,20-,21-,22+/m1/s1
InChIKeyHCDBNULLOFLTLB-FJGOKHBRSA-N
MW338.45 g/mol
LogP4.54
Rot. Bonds2

About [(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

[(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 (PubChem CID 15454765) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID15454765
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[(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
SMILESCOc1ccc2c(c1)CCC1=C2CC[C@]2(C)[C@H](OC(C)=O)C[C@@H]3C[C@@]132
InChIInChI=1S/C22H26O3/c1-13(23)25-20-11-15-12-22(15)19-7-4-14-10-16(24-3)5-6-17(14)18(19)8-9-21(20,22)2/h5-6,10,15,20H,4,7-9,11-12H2,1-3H3/t15-,20-,21-,22+/m1/s1
InChIKeyHCDBNULLOFLTLB-FJGOKHBRSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

(3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
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CID 1258673
(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
CID 5255817
[(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
[(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate
CID 98504570
[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1256888
8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one
CID 626247
[(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
(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 1259524
[(13R,17S)-3-acetyloxy-13-ethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654441
(2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol
CID 6419760

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c(c1)CCC1=C2CC[C@]2(C)[C@H](OC(C)=O)C[C@@H]3C[C@@]132.
What is the InChIKey of [(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?
The InChIKey is HCDBNULLOFLTLB-FJGOKHBRSA-N. The full InChI is InChI=1S/C22H26O3/c1-13(23)25-20-11-15-12-22(15)19-7-4-14-10-16(24-3)5-6-17(14)18(19)8-9-21(20,22)2/h5-6,10,15,20H,4,7-9,11-12H2,1-3H3/t15-,20-,21-,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 338.45 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 15454765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).