(1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C21H34 — CID 22797461

IUPAC(1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@H]1CC2=CCC[C@H](C)[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C21H34/c1-14-13-16-8-5-7-15(2)21(16,4)18-10-12-20(3)11-6-9-17(20)19(14)18/h8,14-15,17-19H,5-7,9-13H2,1-4H3/t14-,15+,17+,18+,19+,20+,21+/m1/s1
InChIKeyIEOFCAFCTFRGAH-GORNDXOVSA-N
MW286.50 g/mol
LogP6.22
Rot. Bonds

About (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 22797461) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID22797461
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Name(1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@H]1CC2=CCC[C@H](C)[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C21H34/c1-14-13-16-8-5-7-15(2)21(16,4)18-10-12-20(3)11-6-9-17(20)19(14)18/h8,14-15,17-19H,5-7,9-13H2,1-4H3/t14-,15+,17+,18+,19+,20+,21+/m1/s1
InChIKeyIEOFCAFCTFRGAH-GORNDXOVSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 22797461) is (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C[C@@H]1CC2=CCC[C@H](C)[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is IEOFCAFCTFRGAH-GORNDXOVSA-N. The full InChI is InChI=1S/C21H34/c1-14-13-16-8-5-7-15(2)21(16,4)18-10-12-20(3)11-6-9-17(20)19(14)18/h8,14-15,17-19H,5-7,9-13H2,1-4H3/t14-,15+,17+,18+,19+,20+,21+/m1/s1.
What are the key properties of (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 286.50 g/mol, XLogP of 6.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 22797461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).