(7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C21H30O — CID 141064216

IUPAC(7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCOc1ccc2c(c1)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](C)C[C@H]12
InChIInChI=1S/C21H30O/c1-13-9-19-20-14(2)10-15-11-16(22-4)5-6-17(15)18(20)7-8-21(19,3)12-13/h5-6,11,13-14,18-20H,7-10,12H2,1-4H3/t13-,14+,18+,19+,20+,21+/m0/s1
InChIKeyOFUDAIYZOUYYJD-GZWWGJMXSA-N
MW298.47 g/mol
LogP5.43
Rot. Bonds1

About (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 141064216) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID141064216
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCOc1ccc2c(c1)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](C)C[C@H]12
InChIInChI=1S/C21H30O/c1-13-9-19-20-14(2)10-15-11-16(22-4)5-6-17(15)18(20)7-8-21(19,3)12-13/h5-6,11,13-14,18-20H,7-10,12H2,1-4H3/t13-,14+,18+,19+,20+,21+/m0/s1
InChIKeyOFUDAIYZOUYYJD-GZWWGJMXSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

13,16-dimethyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 142082176
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(4S,6S,8S,9S)-20-ethyl-16-methoxy-9-methyl-8-trimethylsilyloxypentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-6-ol
CID 159055197
(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 23519610
(8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene
CID 154204484
(8S,9S,13R,14S,16S)-7-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylic acid
CID 71271704
(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142627734
(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one
CID 91602524
(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
CID 125481159
CID 10672404
CID 10672404
(8S,9R,13S,14S)-3-methoxy-7,13-dimethyl-11-methylidene-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 90702766

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 141064216) is (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is COc1ccc2c(c1)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](C)C[C@H]12.
What is the InChIKey of (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is OFUDAIYZOUYYJD-GZWWGJMXSA-N. The full InChI is InChI=1S/C21H30O/c1-13-9-19-20-14(2)10-15-11-16(22-4)5-6-17(15)18(20)7-8-21(19,3)12-13/h5-6,11,13-14,18-20H,7-10,12H2,1-4H3/t13-,14+,18+,19+,20+,21+/m0/s1.
What are the key properties of (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 298.47 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 141064216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).