(8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene

C21H30O3 — CID 68630166

IUPAC(8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene
SMILESCOC1=CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CCC4(OC)OC)[C@H]2C=C1
InChIInChI=1S/C21H30O3/c1-20-11-9-17-16-8-6-15(22-2)13-14(16)5-7-18(17)19(20)10-12-21(20,23-3)24-4/h5-6,8,13,16-19H,7,9-12H2,1-4H3/t16-,17+,18+,19-,20-/m0/s1
InChIKeyGQKVRYZMKISTFC-MDMHHNQBSA-N
MW330.47 g/mol
LogP4.46
Rot. Bonds3

About (8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene

(8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene (PubChem CID 68630166) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene
PubChem CID68630166
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene
SMILESCOC1=CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CCC4(OC)OC)[C@H]2C=C1
InChIInChI=1S/C21H30O3/c1-20-11-9-17-16-8-6-15(22-2)13-14(16)5-7-18(17)19(20)10-12-21(20,23-3)24-4/h5-6,8,13,16-19H,7,9-12H2,1-4H3/t16-,17+,18+,19-,20-/m0/s1
InChIKeyGQKVRYZMKISTFC-MDMHHNQBSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene (CID 68630166) is (8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene is COC1=CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CCC4(OC)OC)[C@H]2C=C1.
What is the InChIKey of (8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene?
The InChIKey is GQKVRYZMKISTFC-MDMHHNQBSA-N. The full InChI is InChI=1S/C21H30O3/c1-20-11-9-17-16-8-6-15(22-2)13-14(16)5-7-18(17)19(20)10-12-21(20,23-3)24-4/h5-6,8,13,16-19H,7,9-12H2,1-4H3/t16-,17+,18+,19-,20-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene?
(8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene has a molecular weight of 330.47 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-3,17,17-trimethoxy-13-methyl-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 68630166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).