(8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C20H32 — CID 56990452

IUPAC(8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@H]1C[C@]2(C)CCC[C@H]2[C@@H]2CC=C3CCCC[C@]3(C)[C@H]21
InChIInChI=1S/C20H32/c1-14-13-19(2)11-6-8-17(19)16-10-9-15-7-4-5-12-20(15,3)18(14)16/h9,14,16-18H,4-8,10-13H2,1-3H3/t14-,16+,17+,18+,19+,20+/m1/s1
InChIKeyGNGHYKNAXAJXOU-CISPMOHPSA-N
MW272.48 g/mol
LogP5.98
Rot. Bonds

About (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 56990452) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID56990452
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@H]1C[C@]2(C)CCC[C@H]2[C@@H]2CC=C3CCCC[C@]3(C)[C@H]21
InChIInChI=1S/C20H32/c1-14-13-19(2)11-6-8-17(19)16-10-9-15-7-4-5-12-20(15,3)18(14)16/h9,14,16-18H,4-8,10-13H2,1-3H3/t14-,16+,17+,18+,19+,20+/m1/s1
InChIKeyGNGHYKNAXAJXOU-CISPMOHPSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

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8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene
CID 143187513
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
CID 172568185
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
(8R,9R,10R,13S,14S)-10,13,16,16-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69330674
(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574495
(3R,8S,9R,10R,13S,14R)-3-[[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574492
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol
CID 91376618

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 56990452) is (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C[C@@H]1C[C@]2(C)CCC[C@H]2[C@@H]2CC=C3CCCC[C@]3(C)[C@H]21.
What is the InChIKey of (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is GNGHYKNAXAJXOU-CISPMOHPSA-N. The full InChI is InChI=1S/C20H32/c1-14-13-19(2)11-6-8-17(19)16-10-9-15-7-4-5-12-20(15,3)18(14)16/h9,14,16-18H,4-8,10-13H2,1-3H3/t14-,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 272.48 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11R,13S,14S)-10,11,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 56990452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).