(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C18H28 — CID 91036860

IUPAC(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H28/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h8-9,13-17H,2-7,10-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1
InChIKeyFRDWGOSSEVTGHI-MHJRRCNVSA-N
MW244.42 g/mol
LogP5.20
Rot. Bonds

About (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 91036860) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID91036860
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H28/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h8-9,13-17H,2-7,10-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1
InChIKeyFRDWGOSSEVTGHI-MHJRRCNVSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11-hexadecahydrocyclopenta[i]phenanthridine
CID 141193389
acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173234052
(4S,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143298757
(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione
CID 91495374
2-[(8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
CID 67190269
(3S,8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54476050
1,5-dimethyltetracyclo[10.3.1.02,10.05,9]hexadec-13-en-16-one
CID 4619766
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 91036860) is (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is C[C@@]12CCC[C@H]1[C@@H]1C=CC3CCCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is FRDWGOSSEVTGHI-MHJRRCNVSA-N. The full InChI is InChI=1S/C18H28/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h8-9,13-17H,2-7,10-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 244.42 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 91036860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).