(4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene

C19H34 — CID 100977017

IUPAC(4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
SMILESCC[C@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)CCC[C@@]32C)C1
InChIInChI=1S/C19H34/c1-5-18(3)12-10-17-15(13-18)8-9-16-14(2)7-6-11-19(16,17)4/h14-17H,5-13H2,1-4H3/t14?,15-,16-,17-,18+,19-/m0/s1
InChIKeyGBAYFZPSKAXPFX-YRCDKRPRSA-N
MW262.48 g/mol
LogP6.06
Rot. Bonds1

About (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene

(4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene (PubChem CID 100977017) has the molecular formula C19H34 and a molecular weight of 262.48 g/mol. Its IUPAC name is (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene.

Molecular Properties

Compound Name(4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
PubChem CID100977017
Molecular FormulaC19H34
Molecular Weight262.48 g/mol
Exact Mass262.27
IUPAC Name(4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
SMILESCC[C@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)CCC[C@@]32C)C1
InChIInChI=1S/C19H34/c1-5-18(3)12-10-17-15(13-18)8-9-16-14(2)7-6-11-19(16,17)4/h14-17H,5-13H2,1-4H3/t14?,15-,16-,17-,18+,19-/m0/s1
InChIKeyGBAYFZPSKAXPFX-YRCDKRPRSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.48
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene?
The IUPAC name of (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene (CID 100977017) is (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene.
What is the SMILES notation for (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene?
The canonical SMILES for (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene is CC[C@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)CCC[C@@]32C)C1.
What is the InChIKey of (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene?
The InChIKey is GBAYFZPSKAXPFX-YRCDKRPRSA-N. The full InChI is InChI=1S/C19H34/c1-5-18(3)12-10-17-15(13-18)8-9-16-14(2)7-6-11-19(16,17)4/h14-17H,5-13H2,1-4H3/t14?,15-,16-,17-,18+,19-/m0/s1.
What are the key properties of (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene?
(4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene has a molecular weight of 262.48 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene is sourced from PubChem (CID 100977017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).